REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1zd1_1_B DATA FIRST_RESID 18 DATA SEQUENCE KYFEFHGVRL PPFCRGKMEE IANFPVRPSD VWIVTYPKSG TSLLQEVVYL DATA SEQUENCE VSQGXXXXXX XXXXXXXQLP VLEYPQPGLD IIKELTSPRL IKSHLPYRFL DATA SEQUENCE PSDLHNGDSK VIYMARNPKD LVVSYYQFHX XXXXXXXXGT FQEFCRRFMN DATA SEQUENCE DKLGYGSWFE HVQEFWEHRM DSNVLFLKYE DMHRDLVTMV EQLARFLGVS DATA SEQUENCE CDKAQLEALT EHCHQLVDQC CNAEALPVGR GRVGLWKDIF TVSMNEKFDL DATA SEQUENCE VYKQKMGKCD LTFDFYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.293 176.600 -0.512 0.000 0.988 18 K CA 0.000 56.097 56.287 -0.317 0.000 0.838 18 K CB 0.000 32.343 32.500 -0.262 0.000 1.064 19 Y N -0.560 119.740 120.300 0.001 0.000 2.605 19 Y HA 0.582 5.129 4.550 -0.005 0.000 0.343 19 Y C -1.227 174.722 175.900 0.080 0.000 1.036 19 Y CA -1.260 56.838 58.100 -0.003 0.000 1.065 19 Y CB 1.610 40.060 38.460 -0.017 0.000 1.288 19 Y HN 0.026 nan 8.280 nan 0.000 0.481 20 F N 2.110 122.120 119.950 0.100 0.000 2.449 20 F HA 0.550 5.074 4.527 -0.005 0.000 0.342 20 F C -0.520 175.322 175.800 0.070 0.000 1.127 20 F CA -1.330 56.696 58.000 0.043 0.000 0.975 20 F CB 1.183 40.162 39.000 -0.035 0.000 1.146 20 F HN 0.534 nan 8.300 nan 0.000 0.444 21 E N 6.139 126.168 120.200 -0.286 0.000 2.200 21 E HA 0.417 4.764 4.350 -0.004 0.000 0.283 21 E C -2.130 174.178 176.600 -0.487 0.000 1.015 21 E CA -0.214 56.000 56.400 -0.311 0.000 0.819 21 E CB 0.820 30.477 29.700 -0.073 0.000 1.081 21 E HN 0.524 nan 8.360 nan 0.000 0.397 22 F N 5.030 124.650 119.950 -0.550 0.000 2.579 22 F HA 0.287 4.812 4.527 -0.004 0.000 0.325 22 F C -1.011 174.788 175.800 -0.002 0.000 1.162 22 F CA -0.702 57.040 58.000 -0.430 0.000 0.946 22 F CB 0.868 39.389 39.000 -0.799 0.000 1.211 22 F HN 0.694 nan 8.300 nan 0.000 0.447 23 H N 4.173 122.955 119.070 -0.480 0.000 2.394 23 H HA -0.085 4.469 4.556 -0.004 0.000 0.322 23 H C 1.286 176.626 175.328 0.020 0.000 1.012 23 H CA 0.988 56.898 56.048 -0.229 0.000 1.084 23 H CB -1.153 28.446 29.762 -0.272 0.000 1.597 23 H HN 1.158 nan 8.280 nan 0.000 0.375 24 G N -1.912 106.928 108.800 0.066 0.000 2.320 24 G HA2 -0.315 3.642 3.960 -0.004 0.000 0.242 24 G HA3 -0.315 3.642 3.960 -0.004 0.000 0.242 24 G C 0.255 175.204 174.900 0.082 0.000 1.033 24 G CA 0.114 45.249 45.100 0.060 0.000 0.620 24 G HN 0.697 nan 8.290 nan 0.000 0.517 25 V N 1.419 121.431 119.914 0.163 0.000 2.427 25 V HA 0.609 4.727 4.120 -0.004 0.000 0.286 25 V C 0.781 176.908 176.094 0.054 0.000 1.034 25 V CA -0.653 61.760 62.300 0.187 0.000 0.893 25 V CB 1.594 33.691 31.823 0.457 0.000 0.982 25 V HN 0.534 nan 8.190 nan 0.000 0.452 26 R N 4.471 124.958 120.500 -0.022 0.000 2.370 26 R HA 0.547 4.884 4.340 -0.004 0.000 0.309 26 R C -1.165 175.036 176.300 -0.164 0.000 1.059 26 R CA 0.073 56.077 56.100 -0.161 0.000 0.981 26 R CB 0.115 30.215 30.300 -0.333 0.000 0.972 26 R HN 0.733 nan 8.270 nan 0.000 0.437 27 L N 6.078 127.192 121.223 -0.181 0.000 2.350 27 L HA 0.603 4.940 4.340 -0.004 0.000 0.260 27 L C -2.204 174.546 176.870 -0.200 0.000 1.015 27 L CA -3.006 51.671 54.840 -0.272 0.000 0.821 27 L CB 2.368 44.296 42.059 -0.218 0.000 1.370 27 L HN 0.565 nan 8.230 nan 0.000 0.416 28 P HA 0.081 nan 4.420 nan 0.000 0.269 28 P C -2.200 174.824 177.300 -0.459 0.000 1.217 28 P CA -0.972 61.792 63.100 -0.559 0.000 0.783 28 P CB 0.023 30.898 31.700 -1.374 0.000 0.898 29 P HA -0.202 nan 4.420 nan 0.000 0.216 29 P C 1.136 178.354 177.300 -0.138 0.000 1.154 29 P CA 1.508 64.527 63.100 -0.134 0.000 0.865 29 P CB -0.666 30.973 31.700 -0.101 0.000 0.789 30 F N -2.091 117.848 119.950 -0.018 0.000 2.583 30 F HA -0.071 4.454 4.527 -0.004 0.000 0.297 30 F C 1.310 177.091 175.800 -0.032 0.000 1.131 30 F CA -0.187 57.793 58.000 -0.034 0.000 1.467 30 F CB -2.143 36.844 39.000 -0.021 0.000 1.097 30 F HN -0.097 nan 8.300 nan 0.000 0.586 31 C N 0.561 119.897 119.300 0.059 0.000 2.697 31 C HA 0.202 4.659 4.460 -0.004 0.000 0.267 31 C C 1.481 176.375 174.990 -0.161 0.000 1.278 31 C CA -0.520 58.563 59.018 0.109 0.000 1.708 31 C CB -1.653 26.161 27.740 0.123 0.000 1.860 31 C HN 0.353 nan 8.230 nan 0.000 0.589 32 R N 0.738 120.945 120.500 -0.488 0.000 2.404 32 R HA 0.377 4.715 4.340 -0.004 0.000 0.315 32 R C 1.337 177.336 176.300 -0.501 0.000 1.032 32 R CA 1.221 56.688 56.100 -1.055 0.000 0.992 32 R CB -0.075 29.761 30.300 -0.774 0.000 0.959 32 R HN 0.541 nan 8.270 nan 0.000 0.428 33 G N 4.147 112.680 108.800 -0.446 0.000 2.299 33 G HA2 -0.366 3.591 3.960 -0.004 0.000 0.237 33 G HA3 -0.366 3.591 3.960 -0.004 0.000 0.237 33 G C 0.504 175.336 174.900 -0.113 0.000 1.027 33 G CA 0.551 45.536 45.100 -0.191 0.000 0.619 33 G HN 0.665 nan 8.290 nan 0.000 0.513 34 K N 0.136 120.464 120.400 -0.120 0.000 2.410 34 K HA 0.576 4.893 4.320 -0.004 0.000 0.200 34 K C 1.992 178.547 176.600 -0.074 0.000 1.023 34 K CA 0.211 56.466 56.287 -0.054 0.000 1.149 34 K CB 0.150 32.648 32.500 -0.003 0.000 0.859 34 K HN 0.256 nan 8.250 nan 0.000 0.514 35 M N 1.033 120.535 119.600 -0.163 0.000 2.236 35 M HA -0.012 4.465 4.480 -0.004 0.000 0.266 35 M C 1.018 177.238 176.300 -0.134 0.000 1.070 35 M CA 1.586 56.707 55.300 -0.297 0.000 1.137 35 M CB -0.412 31.670 32.600 -0.863 0.000 1.378 35 M HN 0.194 nan 8.290 nan 0.000 0.426 36 E N 0.617 120.795 120.200 -0.036 0.000 2.072 36 E HA -0.140 4.207 4.350 -0.004 0.000 0.190 36 E C 1.859 178.483 176.600 0.040 0.000 0.982 36 E CA 1.073 57.493 56.400 0.034 0.000 0.803 36 E CB -0.439 29.298 29.700 0.063 0.000 0.755 36 E HN 0.461 nan 8.360 nan 0.000 0.453 37 E N 0.782 121.005 120.200 0.038 0.000 2.051 37 E HA -0.129 4.219 4.350 -0.004 0.000 0.192 37 E C 2.037 178.706 176.600 0.115 0.000 0.991 37 E CA 1.003 57.447 56.400 0.073 0.000 0.799 37 E CB -0.305 29.439 29.700 0.073 0.000 0.748 37 E HN 0.228 nan 8.360 nan 0.000 0.449 38 I N 0.965 121.581 120.570 0.077 0.000 2.151 38 I HA -0.353 3.814 4.170 -0.004 0.000 0.243 38 I C 2.380 178.543 176.117 0.077 0.000 1.080 38 I CA 1.268 62.614 61.300 0.077 0.000 1.339 38 I CB -0.406 37.603 38.000 0.015 0.000 1.039 38 I HN 0.129 nan 8.210 nan 0.000 0.409 39 A N 0.801 123.647 122.820 0.043 0.000 1.902 39 A HA -0.193 4.124 4.320 -0.004 0.000 0.217 39 A C 1.933 179.542 177.584 0.042 0.000 1.181 39 A CA 1.906 53.963 52.037 0.033 0.000 0.623 39 A CB -0.575 18.460 19.000 0.059 0.000 0.818 39 A HN 0.462 nan 8.150 nan 0.000 0.443 40 N N -1.175 117.567 118.700 0.071 0.000 2.398 40 N HA 0.044 4.781 4.740 -0.004 0.000 0.188 40 N C -0.010 175.555 175.510 0.090 0.000 1.122 40 N CA -0.190 52.896 53.050 0.061 0.000 0.866 40 N CB -0.275 38.237 38.487 0.043 0.000 0.970 40 N HN 0.456 nan 8.380 nan 0.000 0.462 41 F N 4.761 124.715 119.950 0.006 0.000 2.579 41 F HA -0.043 4.482 4.527 -0.004 0.000 0.397 41 F C -1.700 174.125 175.800 0.042 0.000 1.027 41 F CA -1.530 56.495 58.000 0.042 0.000 1.217 41 F CB 0.410 39.463 39.000 0.089 0.000 0.986 41 F HN 0.014 nan 8.300 nan 0.000 0.551 42 P HA 0.092 nan 4.420 nan 0.000 0.275 42 P C -0.703 176.409 177.300 -0.314 0.000 1.276 42 P CA 0.055 62.939 63.100 -0.360 0.000 0.782 42 P CB 1.032 32.533 31.700 -0.331 0.000 0.851 43 V N 6.047 125.956 119.914 -0.008 0.000 2.863 43 V HA 0.384 4.501 4.120 -0.004 0.000 0.307 43 V C 0.949 177.114 176.094 0.118 0.000 1.061 43 V CA -0.559 61.859 62.300 0.197 0.000 1.024 43 V CB 1.168 33.120 31.823 0.215 0.000 1.049 43 V HN 0.490 nan 8.190 nan 0.000 0.471 44 R N 3.243 123.847 120.500 0.173 0.000 2.561 44 R HA 0.355 4.692 4.340 -0.004 0.000 0.297 44 R C -2.167 174.202 176.300 0.114 0.000 0.969 44 R CA -1.716 54.442 56.100 0.096 0.000 0.879 44 R CB 1.535 31.870 30.300 0.058 0.000 1.178 44 R HN 0.360 nan 8.270 nan 0.000 0.445 45 P HA -0.351 nan 4.420 nan 0.000 0.222 45 P C 1.139 178.470 177.300 0.051 0.000 1.157 45 P CA 2.053 65.186 63.100 0.054 0.000 0.905 45 P CB 0.173 31.888 31.700 0.025 0.000 0.792 46 S N -2.812 112.911 115.700 0.039 0.000 2.481 46 S HA -0.051 4.416 4.470 -0.004 0.000 0.231 46 S C 0.695 175.309 174.600 0.023 0.000 0.996 46 S CA 0.232 58.443 58.200 0.018 0.000 0.942 46 S CB -0.968 62.232 63.200 0.000 0.000 0.768 46 S HN 0.085 nan 8.310 nan 0.000 0.520 47 D N 1.796 122.233 120.400 0.062 0.000 2.478 47 D HA 0.256 4.893 4.640 -0.004 0.000 0.234 47 D C -0.431 175.893 176.300 0.040 0.000 1.154 47 D CA 0.396 54.402 54.000 0.011 0.000 0.874 47 D CB 0.948 41.837 40.800 0.149 0.000 1.198 47 D HN 0.079 nan 8.370 nan 0.000 0.455 48 V N 2.499 122.354 119.914 -0.099 0.000 2.540 48 V HA 0.375 4.493 4.120 -0.004 0.000 0.302 48 V C -0.690 175.339 176.094 -0.107 0.000 1.035 48 V CA -0.845 61.472 62.300 0.030 0.000 0.873 48 V CB 1.440 33.286 31.823 0.039 0.000 0.992 48 V HN 0.466 nan 8.190 nan 0.000 0.428 49 W N 4.435 125.788 121.300 0.089 0.000 2.606 49 W HA 0.783 5.440 4.660 -0.005 0.000 0.332 49 W C -0.429 176.128 176.519 0.064 0.000 1.052 49 W CA -0.492 56.891 57.345 0.064 0.000 1.223 49 W CB 1.505 31.015 29.460 0.084 0.000 1.383 49 W HN 0.308 nan 8.180 nan 0.000 0.524 50 I N 3.420 124.117 120.570 0.211 0.000 2.439 50 I HA 0.362 4.530 4.170 -0.004 0.000 0.285 50 I C -0.870 175.278 176.117 0.052 0.000 1.021 50 I CA -0.921 60.438 61.300 0.097 0.000 1.091 50 I CB 1.247 39.261 38.000 0.022 0.000 1.242 50 I HN -0.025 nan 8.210 nan 0.000 0.439 51 V N 4.969 124.892 119.914 0.015 0.000 2.495 51 V HA 0.672 4.789 4.120 -0.004 0.000 0.298 51 V C -0.063 175.892 176.094 -0.232 0.000 1.031 51 V CA -0.405 61.888 62.300 -0.012 0.000 0.871 51 V CB 1.999 33.902 31.823 0.133 0.000 0.988 51 V HN 0.831 nan 8.190 nan 0.000 0.432 52 T N 1.149 115.654 114.554 -0.082 0.000 2.900 52 T HA 0.572 4.919 4.350 -0.004 0.000 0.303 52 T C -0.953 173.792 174.700 0.075 0.000 1.142 52 T CA -0.686 61.330 62.100 -0.141 0.000 1.007 52 T CB 1.443 70.268 68.868 -0.071 0.000 1.156 52 T HN 0.387 nan 8.240 nan 0.000 0.490 53 Y N 3.930 124.133 120.300 -0.161 0.000 2.497 53 Y HA 0.356 4.903 4.550 -0.005 0.000 0.334 53 Y C -2.056 173.735 175.900 -0.180 0.000 1.199 53 Y CA -1.412 56.542 58.100 -0.243 0.000 1.425 53 Y CB 0.740 39.159 38.460 -0.069 0.000 1.291 53 Y HN 0.477 nan 8.280 nan 0.000 0.562 54 P HA 0.013 nan 4.420 nan 0.000 0.272 54 P C -0.982 176.071 177.300 -0.411 0.000 1.223 54 P CA 0.062 62.680 63.100 -0.802 0.000 0.784 54 P CB 0.597 31.847 31.700 -0.750 0.000 0.923 55 K N -0.541 119.500 120.400 -0.598 0.000 3.160 55 K HA -0.142 4.176 4.320 -0.004 0.000 0.280 55 K C 0.876 177.368 176.600 -0.180 0.000 1.154 55 K CA 0.960 56.865 56.287 -0.636 0.000 0.822 55 K CB -2.261 29.576 32.500 -1.105 0.000 1.239 55 K HN 0.661 nan 8.250 nan 0.000 0.489 56 S N -0.837 114.800 115.700 -0.105 0.000 2.575 56 S HA 0.223 4.690 4.470 -0.004 0.000 0.215 56 S C 1.282 175.806 174.600 -0.126 0.000 0.966 56 S CA 0.530 58.714 58.200 -0.026 0.000 0.911 56 S CB 0.740 63.971 63.200 0.052 0.000 0.780 56 S HN 0.870 nan 8.310 nan 0.000 0.514 57 G N 1.559 110.295 108.800 -0.107 0.000 2.160 57 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.244 57 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.244 57 G C 0.503 175.253 174.900 -0.249 0.000 1.022 57 G CA 0.525 45.543 45.100 -0.136 0.000 0.741 57 G HN 1.153 nan 8.290 nan 0.000 0.508 58 T N -3.175 111.282 114.554 -0.162 0.000 3.145 58 T HA 0.471 4.818 4.350 -0.004 0.000 0.255 58 T C 2.018 176.771 174.700 0.089 0.000 1.039 58 T CA 1.162 63.221 62.100 -0.069 0.000 0.928 58 T CB 0.486 69.342 68.868 -0.020 0.000 1.029 58 T HN 0.258 nan 8.240 nan 0.000 0.554 59 S N 1.463 117.200 115.700 0.063 0.000 2.408 59 S HA -0.176 4.291 4.470 -0.004 0.000 0.241 59 S C 1.715 176.368 174.600 0.089 0.000 1.080 59 S CA 1.769 60.012 58.200 0.072 0.000 1.109 59 S CB -0.599 62.639 63.200 0.063 0.000 0.966 59 S HN 0.477 nan 8.310 nan 0.000 0.449 60 L N 0.980 122.289 121.223 0.144 0.000 2.056 60 L HA 0.043 4.381 4.340 -0.004 0.000 0.207 60 L C 2.031 178.945 176.870 0.073 0.000 1.078 60 L CA 1.530 56.439 54.840 0.116 0.000 0.749 60 L CB -0.926 41.231 42.059 0.164 0.000 0.901 60 L HN 0.359 nan 8.230 nan 0.000 0.433 61 L N -0.715 120.575 121.223 0.111 0.000 2.131 61 L HA -0.203 4.134 4.340 -0.004 0.000 0.210 61 L C 2.418 179.317 176.870 0.049 0.000 1.092 61 L CA 1.638 56.509 54.840 0.051 0.000 0.759 61 L CB -0.578 41.537 42.059 0.094 0.000 0.903 61 L HN 0.434 nan 8.230 nan 0.000 0.435 62 Q N -0.727 119.109 119.800 0.060 0.000 2.049 62 Q HA -0.196 4.141 4.340 -0.004 0.000 0.198 62 Q C 2.090 178.136 176.000 0.077 0.000 0.971 62 Q CA 1.744 57.578 55.803 0.052 0.000 0.833 62 Q CB -0.195 28.561 28.738 0.030 0.000 0.896 62 Q HN 0.580 nan 8.270 nan 0.000 0.434 63 E N 0.144 120.381 120.200 0.060 0.000 2.070 63 E HA -0.208 4.139 4.350 -0.004 0.000 0.197 63 E C 2.091 178.759 176.600 0.113 0.000 1.004 63 E CA 1.559 58.005 56.400 0.078 0.000 0.805 63 E CB -0.074 29.651 29.700 0.042 0.000 0.744 63 E HN 0.112 nan 8.360 nan 0.000 0.451 64 V N 0.697 120.649 119.914 0.064 0.000 2.233 64 V HA -0.279 3.838 4.120 -0.004 0.000 0.247 64 V C 2.356 178.486 176.094 0.059 0.000 1.050 64 V CA 1.645 63.970 62.300 0.041 0.000 1.010 64 V CB -0.534 31.281 31.823 -0.013 0.000 0.637 64 V HN 0.157 nan 8.190 nan 0.000 0.444 65 V N -1.009 118.943 119.914 0.064 0.000 2.324 65 V HA -0.351 3.766 4.120 -0.004 0.000 0.250 65 V C 2.166 178.313 176.094 0.088 0.000 1.060 65 V CA 2.688 65.031 62.300 0.072 0.000 1.042 65 V CB -0.816 31.049 31.823 0.071 0.000 0.650 65 V HN 0.658 nan 8.190 nan 0.000 0.450 66 Y N 0.350 120.651 120.300 0.001 0.000 2.097 66 Y HA -0.292 4.256 4.550 -0.003 0.000 0.282 66 Y C 2.336 178.232 175.900 -0.007 0.000 1.152 66 Y CA 2.196 60.292 58.100 -0.006 0.000 1.136 66 Y CB -0.364 38.087 38.460 -0.013 0.000 0.975 66 Y HN 0.230 nan 8.280 nan 0.000 0.498 67 L N -0.532 120.767 121.223 0.127 0.000 2.013 67 L HA -0.218 4.119 4.340 -0.004 0.000 0.212 67 L C 2.191 179.028 176.870 -0.055 0.000 1.073 67 L CA 2.024 56.884 54.840 0.033 0.000 0.753 67 L CB -0.963 41.138 42.059 0.069 0.000 0.890 67 L HN 0.155 nan 8.230 nan 0.000 0.432 68 V N -0.703 119.197 119.914 -0.022 0.000 2.332 68 V HA -0.290 3.827 4.120 -0.004 0.000 0.248 68 V C 2.786 178.843 176.094 -0.061 0.000 1.055 68 V CA 1.981 64.269 62.300 -0.020 0.000 1.038 68 V CB -0.758 31.072 31.823 0.013 0.000 0.651 68 V HN 0.725 nan 8.190 nan 0.000 0.450 69 S N -1.720 113.914 115.700 -0.110 0.000 2.371 69 S HA -0.114 4.354 4.470 -0.004 0.000 0.224 69 S C 1.592 176.060 174.600 -0.219 0.000 1.029 69 S CA 1.288 59.404 58.200 -0.140 0.000 0.978 69 S CB 0.095 63.213 63.200 -0.136 0.000 0.833 69 S HN 0.702 nan 8.310 nan 0.000 0.466 70 Q N 0.162 119.738 119.800 -0.374 0.000 2.489 70 Q HA 0.366 4.703 4.340 -0.004 0.000 0.202 70 Q C 1.462 177.311 176.000 -0.252 0.000 0.853 70 Q CA 0.041 55.624 55.803 -0.367 0.000 0.539 70 Q CB -1.073 27.295 28.738 -0.618 0.000 3.308 70 Q HN 0.423 nan 8.270 nan 0.000 0.362 86 L N 3.869 125.034 121.223 -0.096 0.000 2.426 86 L HA 0.441 4.778 4.340 -0.004 0.000 0.271 86 L C -1.958 174.836 176.870 -0.125 0.000 1.169 86 L CA -1.817 52.961 54.840 -0.104 0.000 0.836 86 L CB -0.054 41.941 42.059 -0.106 0.000 1.112 86 L HN 0.402 nan 8.230 nan 0.000 0.465 87 P HA 0.128 nan 4.420 nan 0.000 0.276 87 P C -0.737 176.410 177.300 -0.255 0.000 1.230 87 P CA -0.271 62.732 63.100 -0.161 0.000 0.776 87 P CB 1.307 32.920 31.700 -0.144 0.000 0.888 88 V N 5.050 124.758 119.914 -0.343 0.000 2.407 88 V HA 0.017 4.134 4.120 -0.004 0.000 0.278 88 V C 1.973 177.877 176.094 -0.317 0.000 1.037 88 V CA -0.314 61.678 62.300 -0.514 0.000 0.900 88 V CB 0.980 32.071 31.823 -1.219 0.000 0.983 88 V HN 0.533 nan 8.190 nan 0.000 0.459 89 L N 4.422 125.513 121.223 -0.220 0.000 2.013 89 L HA -0.177 4.161 4.340 -0.004 0.000 0.212 89 L C 2.393 179.230 176.870 -0.056 0.000 1.073 89 L CA 2.270 57.021 54.840 -0.148 0.000 0.753 89 L CB -0.265 41.755 42.059 -0.064 0.000 0.890 89 L HN 0.913 nan 8.230 nan 0.000 0.432 90 E N -1.869 118.364 120.200 0.054 0.000 2.474 90 E HA -0.104 4.244 4.350 -0.004 0.000 0.194 90 E C 0.280 176.990 176.600 0.183 0.000 1.041 90 E CA -0.227 56.295 56.400 0.205 0.000 0.874 90 E CB -0.487 29.454 29.700 0.402 0.000 0.914 90 E HN 0.555 nan 8.360 nan 0.000 0.498 91 Y N 1.313 121.475 120.300 -0.229 0.000 2.426 91 Y HA 0.032 4.580 4.550 -0.004 0.000 0.344 91 Y C -1.117 174.561 175.900 -0.370 0.000 1.256 91 Y CA -2.021 55.748 58.100 -0.552 0.000 1.451 91 Y CB 0.418 38.666 38.460 -0.353 0.000 1.342 91 Y HN -0.071 nan 8.280 nan 0.000 0.600 92 P HA -0.156 nan 4.420 nan 0.000 0.216 92 P C -0.628 176.642 177.300 -0.050 0.000 1.153 92 P CA 1.540 64.564 63.100 -0.126 0.000 0.848 92 P CB 0.253 31.874 31.700 -0.132 0.000 0.787 93 Q N -0.766 119.015 119.800 -0.032 0.000 2.312 93 Q HA 0.241 4.579 4.340 -0.004 0.000 0.263 93 Q C -1.819 174.191 176.000 0.017 0.000 0.995 93 Q CA -2.232 53.570 55.803 -0.002 0.000 0.853 93 Q CB 0.567 29.306 28.738 0.002 0.000 1.300 93 Q HN 0.159 nan 8.270 nan 0.000 0.448 94 P HA -0.006 nan 4.420 nan 0.000 0.225 94 P C 0.131 177.431 177.300 0.001 0.000 1.156 94 P CA 1.023 64.121 63.100 -0.004 0.000 0.787 94 P CB 0.554 32.248 31.700 -0.009 0.000 0.802 95 G N -0.378 108.421 108.800 -0.001 0.000 2.570 95 G HA2 -0.146 3.812 3.960 -0.004 0.000 0.686 95 G HA3 -0.146 3.812 3.960 -0.004 0.000 0.686 95 G C -0.070 174.847 174.900 0.028 0.000 1.257 95 G CA -0.474 44.632 45.100 0.010 0.000 0.846 95 G HN 0.084 nan 8.290 nan 0.000 0.627 96 L N 0.528 121.781 121.223 0.051 0.000 2.093 96 L HA 0.062 4.399 4.340 -0.004 0.000 0.208 96 L C 2.630 179.608 176.870 0.179 0.000 1.085 96 L CA 2.482 57.392 54.840 0.118 0.000 0.755 96 L CB -0.314 41.839 42.059 0.156 0.000 0.904 96 L HN 0.675 nan 8.230 nan 0.000 0.435 97 D N -0.363 120.106 120.400 0.114 0.000 2.149 97 D HA -0.186 4.451 4.640 -0.004 0.000 0.198 97 D C 2.238 178.583 176.300 0.075 0.000 0.990 97 D CA 1.157 55.211 54.000 0.089 0.000 0.839 97 D CB -0.025 40.807 40.800 0.055 0.000 0.948 97 D HN 0.235 nan 8.370 nan 0.000 0.460 98 I N 0.639 121.245 120.570 0.060 0.000 2.252 98 I HA -0.173 3.994 4.170 -0.004 0.000 0.245 98 I C 2.472 178.625 176.117 0.060 0.000 1.102 98 I CA 0.669 61.996 61.300 0.044 0.000 1.385 98 I CB -0.764 37.249 38.000 0.022 0.000 1.064 98 I HN -0.016 nan 8.210 nan 0.000 0.414 99 I N 0.836 121.461 120.570 0.092 0.000 2.493 99 I HA -0.233 3.934 4.170 -0.004 0.000 0.254 99 I C 2.356 178.593 176.117 0.201 0.000 1.160 99 I CA 1.024 62.391 61.300 0.112 0.000 1.445 99 I CB -0.281 37.755 38.000 0.060 0.000 1.086 99 I HN 0.125 nan 8.210 nan 0.000 0.433 100 K N 0.368 120.895 120.400 0.212 0.000 2.160 100 K HA -0.189 4.128 4.320 -0.004 0.000 0.206 100 K C 1.371 177.985 176.600 0.022 0.000 1.047 100 K CA 1.182 57.521 56.287 0.087 0.000 0.930 100 K CB 0.067 32.588 32.500 0.035 0.000 0.720 100 K HN 0.219 nan 8.250 nan 0.000 0.450 101 E N -0.096 120.123 120.200 0.031 0.000 2.526 101 E HA 0.113 4.461 4.350 -0.004 0.000 0.208 101 E C 0.049 176.654 176.600 0.008 0.000 0.997 101 E CA 0.002 56.407 56.400 0.010 0.000 0.961 101 E CB 0.285 29.990 29.700 0.009 0.000 1.030 101 E HN 0.220 nan 8.360 nan 0.000 0.483 102 L N 1.738 122.970 121.223 0.015 0.000 2.483 102 L HA 0.068 4.405 4.340 -0.004 0.000 0.276 102 L C 0.606 177.473 176.870 -0.005 0.000 1.213 102 L CA 0.261 55.102 54.840 0.002 0.000 0.843 102 L CB 0.121 42.177 42.059 -0.005 0.000 1.107 102 L HN -0.177 nan 8.230 nan 0.000 0.487 103 T N 1.811 116.359 114.554 -0.010 0.000 2.870 103 T HA 0.076 4.424 4.350 -0.004 0.000 0.300 103 T C 0.432 175.121 174.700 -0.017 0.000 0.989 103 T CA -0.511 61.582 62.100 -0.012 0.000 1.139 103 T CB 0.563 69.424 68.868 -0.011 0.000 0.920 103 T HN 0.624 nan 8.240 nan 0.000 0.537 104 S N 4.526 120.216 115.700 -0.016 0.000 2.566 104 S HA 0.149 4.616 4.470 -0.004 0.000 0.280 104 S C -1.979 172.607 174.600 -0.024 0.000 1.343 104 S CA -0.975 57.213 58.200 -0.020 0.000 1.036 104 S CB -0.236 62.956 63.200 -0.014 0.000 0.866 104 S HN 0.529 nan 8.310 nan 0.000 0.526 105 P HA 0.261 nan 4.420 nan 0.000 0.276 105 P C -0.605 176.661 177.300 -0.057 0.000 1.243 105 P CA -0.233 62.843 63.100 -0.040 0.000 0.768 105 P CB 0.409 32.081 31.700 -0.047 0.000 0.856 106 R N 2.267 122.721 120.500 -0.077 0.000 2.357 106 R HA 0.450 4.788 4.340 -0.004 0.000 0.296 106 R C -0.440 175.744 176.300 -0.192 0.000 1.052 106 R CA -0.840 55.181 56.100 -0.131 0.000 0.988 106 R CB 0.451 30.662 30.300 -0.149 0.000 1.025 106 R HN 0.347 nan 8.270 nan 0.000 0.469 107 L N 5.197 126.315 121.223 -0.174 0.000 2.295 107 L HA 0.462 4.800 4.340 -0.004 0.000 0.281 107 L C -1.070 175.641 176.870 -0.265 0.000 1.018 107 L CA -0.208 54.527 54.840 -0.175 0.000 0.841 107 L CB 0.903 42.942 42.059 -0.034 0.000 1.218 107 L HN 0.544 nan 8.230 nan 0.000 0.424 108 I N 4.268 124.562 120.570 -0.461 0.000 2.569 108 I HA 0.432 4.599 4.170 -0.004 0.000 0.296 108 I C -0.226 175.704 176.117 -0.312 0.000 1.028 108 I CA -0.819 60.169 61.300 -0.520 0.000 1.082 108 I CB 1.901 39.275 38.000 -1.044 0.000 1.264 108 I HN 0.472 nan 8.210 nan 0.000 0.429 109 K N 2.919 123.173 120.400 -0.243 0.000 2.123 109 K HA 0.723 5.041 4.320 -0.004 0.000 0.248 109 K C -0.675 175.802 176.600 -0.206 0.000 0.969 109 K CA -0.548 55.619 56.287 -0.200 0.000 0.882 109 K CB 1.930 34.260 32.500 -0.284 0.000 1.080 109 K HN 0.507 nan 8.250 nan 0.000 0.441 110 S N -0.401 115.181 115.700 -0.196 0.000 2.607 110 S HA 0.343 4.811 4.470 -0.004 0.000 0.273 110 S C -0.800 173.550 174.600 -0.417 0.000 1.148 110 S CA -0.738 57.329 58.200 -0.223 0.000 0.833 110 S CB 0.705 63.961 63.200 0.094 0.000 1.130 110 S HN 0.721 nan 8.310 nan 0.000 0.470 111 H N 1.592 120.624 119.070 -0.063 0.000 2.784 111 H HA 0.374 4.928 4.556 -0.004 0.000 0.273 111 H C -0.206 175.124 175.328 0.003 0.000 1.112 111 H CA -0.055 55.838 56.048 -0.259 0.000 1.162 111 H CB 0.058 29.270 29.762 -0.915 0.000 1.586 111 H HN 0.261 nan 8.280 nan 0.000 0.548 112 L N 3.938 125.378 121.223 0.362 0.000 2.426 112 L HA 0.151 4.489 4.340 -0.004 0.000 0.271 112 L C -1.737 175.359 176.870 0.376 0.000 1.169 112 L CA -1.665 53.493 54.840 0.530 0.000 0.836 112 L CB 0.498 42.821 42.059 0.439 0.000 1.112 112 L HN -0.054 nan 8.230 nan 0.000 0.465 113 P HA -0.117 nan 4.420 nan 0.000 0.270 113 P C 0.254 177.481 177.300 -0.122 0.000 1.223 113 P CA -0.086 62.881 63.100 -0.221 0.000 0.785 113 P CB 0.522 32.067 31.700 -0.258 0.000 0.923 114 Y N 3.423 123.372 120.300 -0.584 0.000 2.096 114 Y HA -0.314 4.233 4.550 -0.004 0.000 0.278 114 Y C 2.530 178.251 175.900 -0.299 0.000 1.192 114 Y CA 2.564 60.182 58.100 -0.802 0.000 1.143 114 Y CB -0.386 37.250 38.460 -1.372 0.000 0.963 114 Y HN 0.344 nan 8.280 nan 0.000 0.505 115 R N -1.607 118.729 120.500 -0.272 0.000 2.237 115 R HA -0.111 4.227 4.340 -0.004 0.000 0.219 115 R C 0.971 177.319 176.300 0.080 0.000 1.080 115 R CA 1.429 57.397 56.100 -0.220 0.000 0.995 115 R CB -0.754 29.352 30.300 -0.323 0.000 0.875 115 R HN 0.326 nan 8.270 nan 0.000 0.462 116 F N 1.190 121.174 119.950 0.056 0.000 2.695 116 F HA 0.364 4.888 4.527 -0.005 0.000 0.303 116 F C 0.890 176.673 175.800 -0.028 0.000 1.091 116 F CA -1.362 56.680 58.000 0.071 0.000 1.300 116 F CB -0.106 38.958 39.000 0.106 0.000 1.071 116 F HN -0.155 nan 8.300 nan 0.000 0.578 117 L N 1.601 122.841 121.223 0.028 0.000 2.473 117 L HA 0.135 4.473 4.340 -0.004 0.000 0.268 117 L C -1.829 174.806 176.870 -0.392 0.000 1.215 117 L CA -1.731 52.976 54.840 -0.221 0.000 0.823 117 L CB -0.120 41.702 42.059 -0.395 0.000 1.099 117 L HN -0.232 nan 8.230 nan 0.000 0.483 118 P HA -0.074 nan 4.420 nan 0.000 0.257 118 P C 0.326 177.323 177.300 -0.505 0.000 1.162 118 P CA 0.385 63.305 63.100 -0.299 0.000 0.762 118 P CB 0.422 31.988 31.700 -0.223 0.000 0.753 119 S N 2.130 117.612 115.700 -0.364 0.000 2.420 119 S HA -0.221 4.247 4.470 -0.004 0.000 0.237 119 S C 1.412 175.841 174.600 -0.286 0.000 1.023 119 S CA 1.355 59.337 58.200 -0.362 0.000 0.991 119 S CB -0.638 62.519 63.200 -0.072 0.000 0.792 119 S HN 0.476 nan 8.310 nan 0.000 0.488 120 D N 1.533 121.810 120.400 -0.204 0.000 2.190 120 D HA -0.040 4.597 4.640 -0.004 0.000 0.200 120 D C 1.676 177.878 176.300 -0.164 0.000 0.992 120 D CA 0.800 54.725 54.000 -0.123 0.000 0.854 120 D CB -0.242 40.520 40.800 -0.064 0.000 0.936 120 D HN 0.382 nan 8.370 nan 0.000 0.462 121 L N -0.328 120.689 121.223 -0.342 0.000 2.240 121 L HA -0.034 4.304 4.340 -0.004 0.000 0.211 121 L C 0.467 177.210 176.870 -0.212 0.000 1.106 121 L CA 0.327 54.961 54.840 -0.342 0.000 0.793 121 L CB -0.237 41.468 42.059 -0.589 0.000 0.927 121 L HN 0.031 nan 8.230 nan 0.000 0.446 122 H N 2.040 120.972 119.070 -0.229 0.000 3.289 122 H HA 0.045 4.599 4.556 -0.004 0.000 0.248 122 H C -0.208 175.126 175.328 0.011 0.000 1.175 122 H CA -0.503 55.458 56.048 -0.146 0.000 1.496 122 H CB -0.191 29.470 29.762 -0.168 0.000 1.571 122 H HN 0.138 nan 8.280 nan 0.000 0.495 123 N N 3.147 121.978 118.700 0.218 0.000 2.556 123 N HA -0.167 4.571 4.740 -0.004 0.000 0.276 123 N C 0.692 176.262 175.510 0.100 0.000 1.259 123 N CA 1.082 54.230 53.050 0.163 0.000 0.654 123 N CB -0.776 37.798 38.487 0.145 0.000 0.889 123 N HN 1.060 nan 8.380 nan 0.000 0.547 124 G N 1.122 109.980 108.800 0.095 0.000 2.906 124 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.196 124 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.196 124 G C -0.629 174.304 174.900 0.054 0.000 2.215 124 G CA 0.043 45.183 45.100 0.066 0.000 1.518 124 G HN 0.469 nan 8.290 nan 0.000 0.495 125 D N 1.616 122.036 120.400 0.034 0.000 2.424 125 D HA 0.481 5.118 4.640 -0.004 0.000 0.244 125 D C 0.657 176.996 176.300 0.065 0.000 1.134 125 D CA 1.733 55.756 54.000 0.038 0.000 0.881 125 D CB 1.171 41.988 40.800 0.029 0.000 1.191 125 D HN 1.023 nan 8.370 nan 0.000 0.445 126 S N 1.876 117.631 115.700 0.091 0.000 3.278 126 S HA -0.185 4.283 4.470 -0.004 0.000 0.857 126 S C -0.509 174.204 174.600 0.187 0.000 1.108 126 S CA -0.314 57.984 58.200 0.164 0.000 1.109 126 S CB -0.013 63.379 63.200 0.320 0.000 0.774 126 S HN 0.311 nan 8.310 nan 0.000 0.261 127 K N 3.217 123.716 120.400 0.164 0.000 2.382 127 K HA 0.285 4.602 4.320 -0.004 0.000 0.286 127 K C -0.185 176.698 176.600 0.471 0.000 1.062 127 K CA -0.012 56.382 56.287 0.179 0.000 1.000 127 K CB 0.234 32.695 32.500 -0.065 0.000 0.954 127 K HN 0.492 nan 8.250 nan 0.000 0.470 128 V N 6.010 126.244 119.914 0.532 0.000 2.350 128 V HA 0.350 4.468 4.120 -0.004 0.000 0.276 128 V C 0.502 176.862 176.094 0.443 0.000 1.028 128 V CA -0.750 61.841 62.300 0.485 0.000 0.860 128 V CB 0.705 32.765 31.823 0.395 0.000 0.990 128 V HN 0.493 nan 8.190 nan 0.000 0.453 129 I N 5.578 126.349 120.570 0.335 0.000 2.315 129 I HA 0.353 4.521 4.170 -0.004 0.000 0.291 129 I C -0.758 175.392 176.117 0.056 0.000 1.006 129 I CA -0.497 60.889 61.300 0.143 0.000 1.265 129 I CB 0.866 38.932 38.000 0.111 0.000 1.387 129 I HN 0.575 nan 8.210 nan 0.000 0.475 130 Y N 7.654 127.850 120.300 -0.175 0.000 2.328 130 Y HA 0.603 5.150 4.550 -0.005 0.000 0.337 130 Y C -0.663 174.978 175.900 -0.433 0.000 0.966 130 Y CA -0.967 56.880 58.100 -0.423 0.000 1.136 130 Y CB 1.293 39.343 38.460 -0.683 0.000 1.170 130 Y HN 0.455 nan 8.280 nan 0.000 0.470 131 M N 6.637 125.701 119.600 -0.894 0.000 2.114 131 M HA 0.658 5.136 4.480 -0.004 0.000 0.332 131 M C -0.609 175.282 176.300 -0.683 0.000 1.014 131 M CA -0.625 54.331 55.300 -0.574 0.000 0.956 131 M CB 1.377 33.810 32.600 -0.279 0.000 1.551 131 M HN 0.724 nan 8.290 nan 0.000 0.427 132 A N 3.654 126.264 122.820 -0.351 0.000 2.337 132 A HA 0.921 5.238 4.320 -0.004 0.000 0.331 132 A C -0.820 176.918 177.584 0.257 0.000 1.137 132 A CA -0.731 51.340 52.037 0.057 0.000 0.807 132 A CB 1.560 20.858 19.000 0.497 0.000 1.250 132 A HN 0.885 nan 8.150 nan 0.000 0.468 133 R N 0.693 121.321 120.500 0.213 0.000 2.673 133 R HA 0.312 4.649 4.340 -0.004 0.000 0.281 133 R C -0.683 175.319 176.300 -0.496 0.000 0.991 133 R CA -0.648 55.458 56.100 0.009 0.000 0.896 133 R CB 1.170 31.423 30.300 -0.079 0.000 1.201 133 R HN 1.021 nan 8.270 nan 0.000 0.457 134 N N 4.532 122.785 118.700 -0.745 0.000 2.293 134 N HA -0.054 4.684 4.740 -0.004 0.000 0.253 134 N C -1.944 173.023 175.510 -0.905 0.000 1.248 134 N CA -0.602 51.710 53.050 -1.231 0.000 0.845 134 N CB 0.588 38.261 38.487 -1.358 0.000 1.073 134 N HN 0.319 nan 8.380 nan 0.000 0.464 135 P HA -0.081 nan 4.420 nan 0.000 0.227 135 P C 0.400 177.202 177.300 -0.829 0.000 1.161 135 P CA 1.206 63.664 63.100 -1.069 0.000 0.788 135 P CB 0.239 31.320 31.700 -1.031 0.000 0.822 136 K N -0.054 119.837 120.400 -0.848 0.000 2.062 136 K HA -0.084 4.233 4.320 -0.004 0.000 0.205 136 K C 1.692 177.963 176.600 -0.548 0.000 1.051 136 K CA 1.216 56.826 56.287 -1.127 0.000 0.941 136 K CB -0.377 30.836 32.500 -2.146 0.000 0.719 136 K HN 0.084 nan 8.250 nan 0.000 0.440 137 D N 1.386 121.571 120.400 -0.358 0.000 2.117 137 D HA -0.131 4.507 4.640 -0.004 0.000 0.198 137 D C 1.966 178.180 176.300 -0.144 0.000 0.982 137 D CA 0.633 54.573 54.000 -0.101 0.000 0.828 137 D CB -0.169 40.614 40.800 -0.028 0.000 0.967 137 D HN 0.068 nan 8.370 nan 0.000 0.464 138 L N 0.626 121.691 121.223 -0.263 0.000 2.021 138 L HA -0.212 4.125 4.340 -0.004 0.000 0.215 138 L C 2.448 179.277 176.870 -0.067 0.000 1.074 138 L CA 1.186 55.913 54.840 -0.187 0.000 0.760 138 L CB -0.147 41.732 42.059 -0.299 0.000 0.889 138 L HN -0.086 nan 8.230 nan 0.000 0.433 139 V N -1.077 118.725 119.914 -0.187 0.000 2.379 139 V HA -0.216 3.901 4.120 -0.004 0.000 0.245 139 V C 2.389 178.657 176.094 0.290 0.000 1.044 139 V CA 1.633 63.907 62.300 -0.044 0.000 1.036 139 V CB 0.328 31.914 31.823 -0.396 0.000 0.664 139 V HN 0.331 nan 8.190 nan 0.000 0.453 140 V N -0.193 119.880 119.914 0.265 0.000 2.324 140 V HA -0.269 3.848 4.120 -0.004 0.000 0.250 140 V C 2.700 178.855 176.094 0.103 0.000 1.060 140 V CA 2.560 64.936 62.300 0.125 0.000 1.042 140 V CB -1.011 30.797 31.823 -0.026 0.000 0.650 140 V HN 0.663 nan 8.190 nan 0.000 0.450 141 S N -1.445 114.301 115.700 0.076 0.000 2.368 141 S HA -0.223 4.245 4.470 -0.004 0.000 0.224 141 S C 1.987 176.657 174.600 0.117 0.000 1.029 141 S CA 1.516 59.747 58.200 0.052 0.000 0.988 141 S CB -0.457 62.743 63.200 -0.000 0.000 0.838 141 S HN 0.661 nan 8.310 nan 0.000 0.462 142 Y N 0.310 120.644 120.300 0.056 0.000 2.145 142 Y HA -0.197 4.351 4.550 -0.004 0.000 0.286 142 Y C 2.243 178.158 175.900 0.024 0.000 1.145 142 Y CA 2.139 60.295 58.100 0.094 0.000 1.148 142 Y CB -0.556 38.020 38.460 0.193 0.000 0.981 142 Y HN 0.482 nan 8.280 nan 0.000 0.507 143 Y N 1.050 121.373 120.300 0.039 0.000 2.181 143 Y HA -0.288 4.259 4.550 -0.004 0.000 0.288 143 Y C 2.268 177.810 175.900 -0.596 0.000 1.146 143 Y CA 2.178 59.944 58.100 -0.558 0.000 1.164 143 Y CB -0.540 37.707 38.460 -0.355 0.000 0.982 143 Y HN 0.224 nan 8.280 nan 0.000 0.515 144 Q N -0.972 118.563 119.800 -0.442 0.000 2.369 144 Q HA -0.081 4.256 4.340 -0.004 0.000 0.206 144 Q C 0.151 175.859 176.000 -0.487 0.000 0.963 144 Q CA 0.165 55.655 55.803 -0.522 0.000 0.894 144 Q CB -0.174 28.437 28.738 -0.212 0.000 0.965 144 Q HN 0.423 nan 8.270 nan 0.000 0.475 145 F N 2.450 122.124 119.950 -0.460 0.000 2.604 145 F HA -0.043 4.481 4.527 -0.005 0.000 0.337 145 F C -0.051 175.604 175.800 -0.242 0.000 1.294 145 F CA 0.051 57.874 58.000 -0.296 0.000 1.066 145 F CB -0.151 38.692 39.000 -0.261 0.000 1.391 145 F HN 0.059 nan 8.300 nan 0.000 0.652 157 T N -0.532 114.253 114.554 0.386 0.000 2.399 157 T HA -0.247 4.100 4.350 -0.004 0.000 0.208 157 T C 1.034 175.900 174.700 0.277 0.000 0.988 157 T CA 1.014 63.316 62.100 0.337 0.000 1.298 157 T CB -0.072 68.888 68.868 0.154 0.000 0.999 157 T HN 1.022 nan 8.240 nan 0.000 0.400 158 F N 2.322 122.011 119.950 -0.435 0.000 2.171 158 F HA -0.042 4.482 4.527 -0.005 0.000 0.300 158 F C 2.662 178.305 175.800 -0.262 0.000 1.090 158 F CA 2.019 59.512 58.000 -0.844 0.000 1.293 158 F CB -0.568 37.806 39.000 -1.043 0.000 1.013 158 F HN 0.901 nan 8.300 nan 0.000 0.486 159 Q N 0.002 119.633 119.800 -0.282 0.000 2.096 159 Q HA -0.291 4.046 4.340 -0.004 0.000 0.204 159 Q C 2.175 178.039 176.000 -0.226 0.000 0.982 159 Q CA 2.077 57.696 55.803 -0.306 0.000 0.850 159 Q CB -0.283 28.385 28.738 -0.117 0.000 0.901 159 Q HN 0.502 nan 8.270 nan 0.000 0.422 160 E N -0.127 120.033 120.200 -0.066 0.000 2.047 160 E HA -0.149 4.198 4.350 -0.004 0.000 0.191 160 E C 1.544 178.151 176.600 0.012 0.000 0.987 160 E CA 1.401 57.793 56.400 -0.014 0.000 0.799 160 E CB -0.453 29.266 29.700 0.031 0.000 0.752 160 E HN 0.406 nan 8.360 nan 0.000 0.449 161 F N 0.197 120.105 119.950 -0.070 0.000 2.091 161 F HA -0.277 4.247 4.527 -0.005 0.000 0.299 161 F C 2.800 178.525 175.800 -0.125 0.000 1.103 161 F CA 1.486 59.485 58.000 -0.002 0.000 1.228 161 F CB -1.027 38.063 39.000 0.150 0.000 0.984 161 F HN 0.280 nan 8.300 nan 0.000 0.477 162 C N 0.859 120.033 119.300 -0.210 0.000 2.440 162 C HA -0.120 4.337 4.460 -0.004 0.000 0.278 162 C C 2.950 177.927 174.990 -0.022 0.000 1.295 162 C CA 0.834 59.676 59.018 -0.293 0.000 1.738 162 C CB -1.107 26.084 27.740 -0.915 0.000 1.987 162 C HN 0.396 nan 8.230 nan 0.000 0.492 163 R N 0.089 120.552 120.500 -0.062 0.000 2.081 163 R HA -0.093 4.244 4.340 -0.004 0.000 0.235 163 R C 2.491 178.817 176.300 0.043 0.000 1.131 163 R CA 1.500 57.599 56.100 -0.002 0.000 0.960 163 R CB -0.387 29.894 30.300 -0.032 0.000 0.856 163 R HN 0.587 nan 8.270 nan 0.000 0.436 164 R N -0.178 120.349 120.500 0.045 0.000 2.081 164 R HA -0.127 4.211 4.340 -0.004 0.000 0.235 164 R C 2.117 178.468 176.300 0.086 0.000 1.131 164 R CA 1.484 57.612 56.100 0.047 0.000 0.960 164 R CB -0.428 29.882 30.300 0.017 0.000 0.856 164 R HN 0.182 nan 8.270 nan 0.000 0.436 165 F N 1.424 121.368 119.950 -0.010 0.000 2.069 165 F HA -0.250 4.274 4.527 -0.005 0.000 0.298 165 F C 2.140 177.970 175.800 0.052 0.000 1.113 165 F CA 1.727 59.728 58.000 0.003 0.000 1.214 165 F CB -0.104 38.898 39.000 0.003 0.000 0.978 165 F HN -0.100 nan 8.300 nan 0.000 0.474 166 M N 0.081 119.853 119.600 0.287 0.000 2.213 166 M HA -0.204 4.273 4.480 -0.004 0.000 0.263 166 M C 0.953 177.270 176.300 0.029 0.000 1.062 166 M CA 1.288 56.675 55.300 0.145 0.000 1.105 166 M CB -0.458 32.185 32.600 0.071 0.000 1.385 166 M HN 0.149 nan 8.290 nan 0.000 0.417 167 N N 0.124 118.833 118.700 0.014 0.000 2.322 167 N HA -0.017 4.721 4.740 -0.004 0.000 0.194 167 N C -0.553 174.943 175.510 -0.023 0.000 1.126 167 N CA 0.441 53.483 53.050 -0.013 0.000 0.845 167 N CB 0.114 38.595 38.487 -0.009 0.000 0.976 167 N HN 0.186 nan 8.380 nan 0.000 0.475 168 D N -0.203 120.170 120.400 -0.045 0.000 2.981 168 D HA -0.150 4.487 4.640 -0.004 0.000 0.223 168 D C 0.367 176.634 176.300 -0.055 0.000 1.151 168 D CA 0.865 54.834 54.000 -0.053 0.000 0.827 168 D CB -1.161 39.636 40.800 -0.005 0.000 1.101 168 D HN 0.267 nan 8.370 nan 0.000 0.426 169 K N -0.254 120.112 120.400 -0.057 0.000 2.410 169 K HA 0.275 4.593 4.320 -0.004 0.000 0.200 169 K C 0.820 177.326 176.600 -0.156 0.000 1.023 169 K CA 0.065 56.298 56.287 -0.090 0.000 1.149 169 K CB 0.432 32.918 32.500 -0.022 0.000 0.859 169 K HN 0.262 nan 8.250 nan 0.000 0.514 170 L N -0.159 121.007 121.223 -0.096 0.000 2.456 170 L HA 0.305 4.642 4.340 -0.004 0.000 0.257 170 L C 0.986 177.753 176.870 -0.172 0.000 1.162 170 L CA -0.904 53.908 54.840 -0.045 0.000 0.808 170 L CB 0.543 42.614 42.059 0.020 0.000 1.136 170 L HN 0.093 nan 8.230 nan 0.000 0.466 171 G N -0.359 108.439 108.800 -0.004 0.000 2.272 171 G HA2 0.178 4.135 3.960 -0.004 0.000 0.247 171 G HA3 0.178 4.135 3.960 -0.004 0.000 0.247 171 G C -0.449 174.543 174.900 0.152 0.000 1.272 171 G CA 0.315 45.405 45.100 -0.016 0.000 0.921 171 G HN 0.765 nan 8.290 nan 0.000 0.495 172 Y N -0.200 120.125 120.300 0.042 0.000 4.852 172 Y HA -0.175 4.372 4.550 -0.005 0.000 0.289 172 Y C 1.684 177.764 175.900 0.301 0.000 0.831 172 Y CA 1.400 59.609 58.100 0.183 0.000 1.641 172 Y CB -1.455 37.071 38.460 0.110 0.000 1.014 172 Y HN 2.040 nan 8.280 nan 0.000 0.467 173 G N 0.361 109.335 108.800 0.291 0.000 2.568 173 G HA2 -0.053 3.904 3.960 -0.004 0.000 0.222 173 G HA3 -0.053 3.904 3.960 -0.004 0.000 0.222 173 G C -0.093 174.958 174.900 0.252 0.000 1.321 173 G CA -0.179 45.048 45.100 0.212 0.000 0.893 173 G HN 1.228 nan 8.290 nan 0.000 0.569 174 S N -0.513 115.284 115.700 0.161 0.000 2.537 174 S HA 0.187 4.655 4.470 -0.004 0.000 0.286 174 S C 1.029 175.665 174.600 0.059 0.000 1.299 174 S CA 1.109 59.363 58.200 0.090 0.000 1.067 174 S CB 0.270 63.554 63.200 0.139 0.000 0.864 174 S HN 1.365 nan 8.310 nan 0.000 0.494 175 W N 5.718 126.688 121.300 -0.550 0.000 2.402 175 W HA -0.006 4.652 4.660 -0.004 0.000 0.286 175 W C 0.934 177.195 176.519 -0.431 0.000 1.221 175 W CA 0.849 57.729 57.345 -0.775 0.000 1.257 175 W CB -0.324 28.400 29.460 -1.227 0.000 1.120 175 W HN 0.870 nan 8.180 nan 0.000 0.551 176 F N 0.814 120.763 119.950 -0.002 0.000 2.146 176 F HA -0.103 4.422 4.527 -0.004 0.000 0.298 176 F C 2.283 177.980 175.800 -0.172 0.000 1.096 176 F CA 1.875 59.814 58.000 -0.102 0.000 1.275 176 F CB -1.145 37.849 39.000 -0.011 0.000 1.008 176 F HN -0.133 nan 8.300 nan 0.000 0.480 177 E N -0.869 119.383 120.200 0.085 0.000 2.077 177 E HA -0.228 4.119 4.350 -0.004 0.000 0.193 177 E C 2.167 178.778 176.600 0.017 0.000 0.989 177 E CA 1.071 57.488 56.400 0.028 0.000 0.800 177 E CB -0.327 29.397 29.700 0.041 0.000 0.746 177 E HN 0.406 nan 8.360 nan 0.000 0.452 178 H N 0.384 119.425 119.070 -0.049 0.000 2.265 178 H HA -0.136 4.417 4.556 -0.005 0.000 0.295 178 H C 2.293 177.619 175.328 -0.003 0.000 1.084 178 H CA 1.726 57.809 56.048 0.058 0.000 1.261 178 H CB -0.342 29.526 29.762 0.177 0.000 1.360 178 H HN 0.079 nan 8.280 nan 0.000 0.487 179 V N 1.025 120.889 119.914 -0.083 0.000 2.427 179 V HA -0.213 3.904 4.120 -0.004 0.000 0.248 179 V C 2.405 178.536 176.094 0.062 0.000 1.051 179 V CA 1.885 64.138 62.300 -0.079 0.000 1.048 179 V CB -0.275 31.143 31.823 -0.674 0.000 0.666 179 V HN 0.465 nan 8.190 nan 0.000 0.456 180 Q N -0.778 118.999 119.800 -0.038 0.000 2.123 180 Q HA -0.227 4.110 4.340 -0.004 0.000 0.199 180 Q C 2.236 178.262 176.000 0.044 0.000 0.966 180 Q CA 1.823 57.640 55.803 0.023 0.000 0.845 180 Q CB -0.068 28.659 28.738 -0.018 0.000 0.907 180 Q HN 0.738 nan 8.270 nan 0.000 0.439 181 E N 0.162 120.341 120.200 -0.035 0.000 2.031 181 E HA -0.185 4.163 4.350 -0.004 0.000 0.193 181 E C 1.582 178.064 176.600 -0.196 0.000 0.994 181 E CA 0.975 57.291 56.400 -0.140 0.000 0.800 181 E CB -0.040 29.513 29.700 -0.244 0.000 0.752 181 E HN 0.237 nan 8.360 nan 0.000 0.447 182 F N 0.131 119.949 119.950 -0.221 0.000 2.161 182 F HA -0.224 4.300 4.527 -0.005 0.000 0.300 182 F C 2.234 178.102 175.800 0.114 0.000 1.089 182 F CA 1.283 59.171 58.000 -0.186 0.000 1.282 182 F CB -0.491 38.128 39.000 -0.636 0.000 1.010 182 F HN 0.332 nan 8.300 nan 0.000 0.485 183 W N 1.912 123.277 121.300 0.110 0.000 2.338 183 W HA -0.196 4.461 4.660 -0.004 0.000 0.304 183 W C 1.844 178.250 176.519 -0.188 0.000 1.212 183 W CA 1.732 58.965 57.345 -0.187 0.000 1.264 183 W CB -0.050 29.211 29.460 -0.332 0.000 1.142 183 W HN 0.100 nan 8.180 nan 0.000 0.512 184 E N -0.557 119.560 120.200 -0.139 0.000 2.204 184 E HA -0.227 4.120 4.350 -0.004 0.000 0.195 184 E C 0.958 177.257 176.600 -0.500 0.000 0.990 184 E CA 1.471 57.663 56.400 -0.347 0.000 0.821 184 E CB -0.896 28.579 29.700 -0.374 0.000 0.750 184 E HN 0.533 nan 8.360 nan 0.000 0.477 185 H N 0.120 118.982 119.070 -0.346 0.000 2.542 185 H HA 0.168 4.721 4.556 -0.004 0.000 0.283 185 H C 1.732 176.954 175.328 -0.176 0.000 1.059 185 H CA -0.024 55.823 56.048 -0.334 0.000 1.162 185 H CB 0.219 29.596 29.762 -0.642 0.000 1.539 185 H HN 0.139 nan 8.280 nan 0.000 0.543 186 R N -0.038 120.362 120.500 -0.167 0.000 2.285 186 R HA -0.032 4.305 4.340 -0.004 0.000 0.213 186 R C 0.632 176.855 176.300 -0.129 0.000 1.068 186 R CA 0.972 56.995 56.100 -0.128 0.000 1.004 186 R CB 0.032 30.076 30.300 -0.427 0.000 0.873 186 R HN 0.186 nan 8.270 nan 0.000 0.467 187 M N 0.922 120.429 119.600 -0.156 0.000 2.461 187 M HA 0.159 4.637 4.480 -0.004 0.000 0.255 187 M C -0.534 175.750 176.300 -0.025 0.000 1.137 187 M CA -0.162 55.069 55.300 -0.115 0.000 1.086 187 M CB -0.071 32.425 32.600 -0.174 0.000 1.356 187 M HN -0.019 nan 8.290 nan 0.000 0.487 188 D N 0.924 121.329 120.400 0.009 0.000 2.506 188 D HA -0.063 4.574 4.640 -0.004 0.000 0.234 188 D C 1.331 177.715 176.300 0.141 0.000 1.143 188 D CA 0.327 54.378 54.000 0.086 0.000 0.871 188 D CB 0.834 41.728 40.800 0.157 0.000 1.190 188 D HN 0.171 nan 8.370 nan 0.000 0.459 189 S N 2.135 117.915 115.700 0.133 0.000 2.382 189 S HA -0.227 4.240 4.470 -0.004 0.000 0.228 189 S C 1.184 175.924 174.600 0.234 0.000 1.027 189 S CA 1.150 59.441 58.200 0.152 0.000 0.991 189 S CB -0.210 63.043 63.200 0.088 0.000 0.823 189 S HN 0.585 nan 8.310 nan 0.000 0.469 190 N N 1.068 119.908 118.700 0.234 0.000 2.322 190 N HA 0.117 4.854 4.740 -0.004 0.000 0.216 190 N C -0.662 175.137 175.510 0.482 0.000 1.144 190 N CA -0.126 53.095 53.050 0.286 0.000 0.830 190 N CB 0.270 38.865 38.487 0.180 0.000 1.034 190 N HN 0.332 nan 8.380 nan 0.000 0.484 191 V N 1.274 121.492 119.914 0.508 0.000 2.612 191 V HA 0.352 4.470 4.120 -0.004 0.000 0.301 191 V C -1.145 175.010 176.094 0.101 0.000 1.059 191 V CA -0.971 61.556 62.300 0.377 0.000 0.886 191 V CB 1.911 33.929 31.823 0.324 0.000 1.007 191 V HN 0.161 nan 8.190 nan 0.000 0.426 192 L N 5.479 126.519 121.223 -0.304 0.000 2.313 192 L HA 0.643 4.981 4.340 -0.004 0.000 0.283 192 L C -1.028 175.814 176.870 -0.048 0.000 1.013 192 L CA -0.207 54.329 54.840 -0.506 0.000 0.816 192 L CB 1.256 42.516 42.059 -1.332 0.000 1.236 192 L HN 0.567 nan 8.230 nan 0.000 0.419 193 F N 5.962 125.897 119.950 -0.024 0.000 2.391 193 F HA 0.584 5.109 4.527 -0.004 0.000 0.359 193 F C -0.903 174.981 175.800 0.139 0.000 1.122 193 F CA -0.433 57.667 58.000 0.167 0.000 1.120 193 F CB 0.669 39.819 39.000 0.250 0.000 1.142 193 F HN 0.375 nan 8.300 nan 0.000 0.483 194 L N 5.467 126.698 121.223 0.013 0.000 2.322 194 L HA 0.538 4.875 4.340 -0.004 0.000 0.269 194 L C -0.806 176.138 176.870 0.123 0.000 1.012 194 L CA -1.195 53.701 54.840 0.094 0.000 0.815 194 L CB 2.148 44.198 42.059 -0.016 0.000 1.295 194 L HN 0.484 nan 8.230 nan 0.000 0.438 195 K N 0.338 120.866 120.400 0.214 0.000 2.413 195 K HA 0.172 4.489 4.320 -0.004 0.000 0.257 195 K C -0.018 176.692 176.600 0.183 0.000 0.946 195 K CA -0.582 55.869 56.287 0.272 0.000 0.823 195 K CB 1.802 34.490 32.500 0.313 0.000 1.109 195 K HN 0.363 nan 8.250 nan 0.000 0.427 196 Y N 2.941 123.286 120.300 0.075 0.000 2.062 196 Y HA -0.380 4.167 4.550 -0.005 0.000 0.273 196 Y C 1.301 177.240 175.900 0.065 0.000 1.206 196 Y CA 2.272 60.396 58.100 0.039 0.000 1.125 196 Y CB 0.239 38.724 38.460 0.042 0.000 0.951 196 Y HN 0.690 nan 8.280 nan 0.000 0.501 197 E N -0.038 120.228 120.200 0.110 0.000 2.153 197 E HA -0.177 4.170 4.350 -0.004 0.000 0.194 197 E C 1.770 178.363 176.600 -0.012 0.000 0.988 197 E CA 1.371 57.810 56.400 0.065 0.000 0.811 197 E CB -0.344 29.442 29.700 0.144 0.000 0.746 197 E HN 0.515 nan 8.360 nan 0.000 0.466 198 D N -0.131 120.266 120.400 -0.005 0.000 2.263 198 D HA -0.143 4.494 4.640 -0.004 0.000 0.208 198 D C 1.683 177.919 176.300 -0.106 0.000 0.971 198 D CA 0.645 54.636 54.000 -0.017 0.000 0.867 198 D CB -0.167 40.654 40.800 0.034 0.000 0.929 198 D HN 0.236 nan 8.370 nan 0.000 0.492 199 M N -0.222 119.231 119.600 -0.245 0.000 2.374 199 M HA -0.158 4.319 4.480 -0.004 0.000 0.264 199 M C 1.265 177.271 176.300 -0.489 0.000 1.067 199 M CA 1.450 56.513 55.300 -0.395 0.000 1.103 199 M CB 0.118 32.378 32.600 -0.567 0.000 1.402 199 M HN 0.055 nan 8.290 nan 0.000 0.444 200 H N 0.012 118.980 119.070 -0.171 0.000 2.439 200 H HA 0.084 4.638 4.556 -0.004 0.000 0.299 200 H C 1.962 177.266 175.328 -0.040 0.000 1.033 200 H CA 1.382 57.369 56.048 -0.102 0.000 1.348 200 H CB -0.172 29.525 29.762 -0.109 0.000 1.449 200 H HN 0.537 nan 8.280 nan 0.000 0.544 201 R N 0.892 121.433 120.500 0.068 0.000 2.193 201 R HA 0.021 4.358 4.340 -0.004 0.000 0.213 201 R C -0.321 176.001 176.300 0.037 0.000 1.055 201 R CA 1.260 57.389 56.100 0.050 0.000 0.995 201 R CB 0.367 30.689 30.300 0.036 0.000 0.893 201 R HN -0.013 nan 8.270 nan 0.000 0.459 202 D N -0.338 120.069 120.400 0.012 0.000 2.752 202 D HA 0.058 4.695 4.640 -0.004 0.000 0.242 202 D C -0.140 176.146 176.300 -0.023 0.000 1.295 202 D CA -0.400 53.609 54.000 0.016 0.000 0.846 202 D CB 0.893 41.708 40.800 0.026 0.000 1.454 202 D HN 0.053 nan 8.370 nan 0.000 0.535 203 L N 2.224 123.408 121.223 -0.065 0.000 2.131 203 L HA -0.022 4.315 4.340 -0.004 0.000 0.210 203 L C 1.635 178.438 176.870 -0.111 0.000 1.092 203 L CA 1.548 56.285 54.840 -0.172 0.000 0.759 203 L CB -0.112 41.708 42.059 -0.397 0.000 0.903 203 L HN 0.312 nan 8.230 nan 0.000 0.435 204 V N -0.455 119.460 119.914 0.002 0.000 2.219 204 V HA -0.391 3.726 4.120 -0.004 0.000 0.248 204 V C 2.467 178.574 176.094 0.022 0.000 1.053 204 V CA 2.545 64.874 62.300 0.048 0.000 1.009 204 V CB -1.332 30.552 31.823 0.102 0.000 0.636 204 V HN 0.567 nan 8.190 nan 0.000 0.445 205 T N -0.191 114.377 114.554 0.023 0.000 2.737 205 T HA -0.321 4.026 4.350 -0.004 0.000 0.269 205 T C 1.789 176.499 174.700 0.017 0.000 1.040 205 T CA 2.335 64.449 62.100 0.023 0.000 1.142 205 T CB -0.350 68.534 68.868 0.026 0.000 0.861 205 T HN 0.458 nan 8.240 nan 0.000 0.456 206 M N 0.824 120.423 119.600 -0.002 0.000 2.200 206 M HA -0.049 4.428 4.480 -0.004 0.000 0.265 206 M C 2.026 178.324 176.300 -0.003 0.000 1.066 206 M CA 1.346 56.642 55.300 -0.007 0.000 1.127 206 M CB -0.120 32.458 32.600 -0.036 0.000 1.379 206 M HN 0.075 nan 8.290 nan 0.000 0.420 207 V N 0.926 120.831 119.914 -0.015 0.000 2.667 207 V HA -0.196 3.922 4.120 -0.004 0.000 0.252 207 V C 1.970 178.080 176.094 0.026 0.000 1.065 207 V CA 1.760 64.059 62.300 -0.002 0.000 1.083 207 V CB -0.898 30.913 31.823 -0.021 0.000 0.692 207 V HN 0.527 nan 8.190 nan 0.000 0.468 208 E N 0.027 120.245 120.200 0.030 0.000 2.031 208 E HA -0.280 4.067 4.350 -0.004 0.000 0.193 208 E C 2.288 178.924 176.600 0.060 0.000 0.994 208 E CA 1.368 57.794 56.400 0.043 0.000 0.800 208 E CB -0.210 29.513 29.700 0.039 0.000 0.752 208 E HN 0.621 nan 8.360 nan 0.000 0.447 209 Q N 0.154 119.989 119.800 0.059 0.000 2.135 209 Q HA -0.190 4.147 4.340 -0.004 0.000 0.204 209 Q C 2.191 178.265 176.000 0.124 0.000 0.981 209 Q CA 0.904 56.754 55.803 0.078 0.000 0.856 209 Q CB 0.034 28.797 28.738 0.042 0.000 0.902 209 Q HN 0.164 nan 8.270 nan 0.000 0.425 210 L N 0.073 121.355 121.223 0.098 0.000 1.973 210 L HA -0.148 4.189 4.340 -0.004 0.000 0.208 210 L C 2.338 179.303 176.870 0.159 0.000 1.073 210 L CA 2.109 57.032 54.840 0.138 0.000 0.746 210 L CB -1.709 40.399 42.059 0.082 0.000 0.891 210 L HN 0.195 nan 8.230 nan 0.000 0.433 211 A N -0.198 122.680 122.820 0.096 0.000 1.869 211 A HA -0.329 3.988 4.320 -0.004 0.000 0.218 211 A C 2.459 180.090 177.584 0.078 0.000 1.203 211 A CA 2.457 54.536 52.037 0.071 0.000 0.638 211 A CB -0.740 18.290 19.000 0.049 0.000 0.831 211 A HN 0.434 nan 8.150 nan 0.000 0.450 212 R N -1.377 119.176 120.500 0.088 0.000 2.143 212 R HA -0.238 4.099 4.340 -0.004 0.000 0.239 212 R C 1.943 178.318 176.300 0.126 0.000 1.126 212 R CA 2.477 58.634 56.100 0.094 0.000 0.927 212 R CB -0.927 29.431 30.300 0.098 0.000 0.860 212 R HN 0.470 nan 8.270 nan 0.000 0.433 213 F N 0.824 120.796 119.950 0.037 0.000 2.120 213 F HA -0.190 4.336 4.527 -0.001 0.000 0.300 213 F C 1.760 177.588 175.800 0.048 0.000 1.095 213 F CA 1.885 59.914 58.000 0.048 0.000 1.249 213 F CB -0.194 38.843 39.000 0.062 0.000 0.995 213 F HN 0.093 nan 8.300 nan 0.000 0.480 214 L N -0.588 120.683 121.223 0.079 0.000 2.313 214 L HA 0.139 4.477 4.340 -0.004 0.000 0.214 214 L C 1.937 178.776 176.870 -0.051 0.000 1.119 214 L CA 0.733 55.555 54.840 -0.030 0.000 0.809 214 L CB -1.052 41.041 42.059 0.058 0.000 0.933 214 L HN 0.407 nan 8.230 nan 0.000 0.449 215 G N 0.192 108.984 108.800 -0.015 0.000 2.143 215 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.248 215 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.248 215 G C 0.286 175.179 174.900 -0.011 0.000 0.991 215 G CA 0.100 45.189 45.100 -0.018 0.000 0.689 215 G HN 0.118 nan 8.290 nan 0.000 0.522 216 V N 2.132 122.045 119.914 -0.002 0.000 2.356 216 V HA 0.349 4.466 4.120 -0.004 0.000 0.244 216 V C 1.315 177.413 176.094 0.008 0.000 1.120 216 V CA 0.721 63.020 62.300 -0.003 0.000 1.181 216 V CB 0.225 32.047 31.823 -0.002 0.000 1.244 216 V HN 0.961 nan 8.190 nan 0.000 0.487 217 S N 5.370 121.072 115.700 0.004 0.000 2.499 217 S HA 0.382 4.849 4.470 -0.004 0.000 0.275 217 S C -0.143 174.463 174.600 0.010 0.000 1.257 217 S CA -0.607 57.599 58.200 0.009 0.000 1.050 217 S CB 0.684 63.888 63.200 0.007 0.000 0.937 217 S HN 0.615 nan 8.310 nan 0.000 0.490 218 C N 3.469 122.779 119.300 0.015 0.000 2.423 218 C HA 0.716 5.173 4.460 -0.004 0.000 0.378 218 C C 0.219 175.218 174.990 0.015 0.000 1.244 218 C CA -0.570 58.458 59.018 0.016 0.000 1.978 218 C CB 1.169 28.922 27.740 0.022 0.000 2.252 218 C HN 1.040 nan 8.230 nan 0.000 0.526 219 D N 0.339 120.748 120.400 0.015 0.000 2.387 219 D HA 0.280 4.917 4.640 -0.004 0.000 0.255 219 D C 0.654 176.963 176.300 0.016 0.000 1.081 219 D CA -0.635 53.373 54.000 0.014 0.000 0.994 219 D CB 0.511 41.318 40.800 0.012 0.000 1.127 219 D HN 0.343 nan 8.370 nan 0.000 0.513 220 K N 0.380 120.788 120.400 0.014 0.000 2.077 220 K HA -0.224 4.093 4.320 -0.004 0.000 0.213 220 K C 1.969 178.577 176.600 0.014 0.000 1.051 220 K CA 2.263 58.558 56.287 0.014 0.000 0.929 220 K CB -0.783 31.724 32.500 0.011 0.000 0.715 220 K HN 0.530 nan 8.250 nan 0.000 0.451 221 A N 0.206 123.033 122.820 0.012 0.000 1.933 221 A HA -0.220 4.097 4.320 -0.004 0.000 0.218 221 A C 2.050 179.643 177.584 0.014 0.000 1.175 221 A CA 1.727 53.770 52.037 0.010 0.000 0.628 221 A CB -0.458 18.548 19.000 0.009 0.000 0.814 221 A HN 0.485 nan 8.150 nan 0.000 0.444 222 Q N -1.235 118.577 119.800 0.021 0.000 2.083 222 Q HA -0.076 4.261 4.340 -0.004 0.000 0.198 222 Q C 2.053 178.075 176.000 0.036 0.000 0.969 222 Q CA 1.086 56.907 55.803 0.031 0.000 0.838 222 Q CB -0.297 28.457 28.738 0.028 0.000 0.900 222 Q HN 0.511 nan 8.270 nan 0.000 0.436 223 L N 1.758 122.999 121.223 0.029 0.000 1.990 223 L HA -0.253 4.085 4.340 -0.004 0.000 0.213 223 L C 1.893 178.782 176.870 0.032 0.000 1.072 223 L CA 1.949 56.808 54.840 0.032 0.000 0.755 223 L CB -0.471 41.606 42.059 0.029 0.000 0.889 223 L HN 0.229 nan 8.230 nan 0.000 0.432 224 E N -1.108 119.105 120.200 0.022 0.000 2.265 224 E HA -0.168 4.179 4.350 -0.004 0.000 0.196 224 E C 1.958 178.553 176.600 -0.009 0.000 0.996 224 E CA 0.883 57.291 56.400 0.014 0.000 0.832 224 E CB -0.231 29.471 29.700 0.004 0.000 0.756 224 E HN 0.635 nan 8.360 nan 0.000 0.491 225 A N 1.124 123.937 122.820 -0.012 0.000 1.887 225 A HA -0.022 4.296 4.320 -0.004 0.000 0.212 225 A C 2.086 179.666 177.584 -0.005 0.000 1.198 225 A CA 0.219 52.214 52.037 -0.069 0.000 0.628 225 A CB -0.390 18.601 19.000 -0.014 0.000 0.847 225 A HN 0.128 nan 8.150 nan 0.000 0.449 226 L N 0.265 121.545 121.223 0.094 0.000 1.971 226 L HA -0.198 4.139 4.340 -0.004 0.000 0.215 226 L C 2.653 179.577 176.870 0.089 0.000 1.072 226 L CA 2.805 57.720 54.840 0.125 0.000 0.758 226 L CB -1.133 40.972 42.059 0.077 0.000 0.889 226 L HN 0.435 nan 8.230 nan 0.000 0.433 227 T N -1.043 113.545 114.554 0.057 0.000 2.624 227 T HA -0.299 4.048 4.350 -0.004 0.000 0.268 227 T C 1.761 176.523 174.700 0.105 0.000 1.041 227 T CA 1.813 63.951 62.100 0.063 0.000 1.159 227 T CB -0.344 68.578 68.868 0.090 0.000 0.863 227 T HN 0.354 nan 8.240 nan 0.000 0.434 228 E N 0.529 120.766 120.200 0.062 0.000 2.150 228 E HA -0.119 4.228 4.350 -0.004 0.000 0.193 228 E C 1.841 178.448 176.600 0.013 0.000 0.985 228 E CA 1.425 57.846 56.400 0.034 0.000 0.814 228 E CB -0.438 29.217 29.700 -0.075 0.000 0.752 228 E HN 0.738 nan 8.360 nan 0.000 0.466 229 H N -1.576 117.529 119.070 0.058 0.000 2.456 229 H HA -0.071 4.482 4.556 -0.004 0.000 0.296 229 H C 2.004 177.355 175.328 0.037 0.000 1.079 229 H CA 1.211 57.285 56.048 0.044 0.000 1.322 229 H CB 0.055 29.836 29.762 0.032 0.000 1.388 229 H HN 0.259 nan 8.280 nan 0.000 0.538 230 C N -0.451 118.922 119.300 0.122 0.000 2.489 230 C HA -0.097 4.360 4.460 -0.004 0.000 0.279 230 C C 2.526 177.513 174.990 -0.005 0.000 1.266 230 C CA 0.394 59.426 59.018 0.023 0.000 1.707 230 C CB -0.629 27.077 27.740 -0.056 0.000 2.059 230 C HN 0.680 nan 8.230 nan 0.000 0.481 231 H N 0.615 119.698 119.070 0.022 0.000 2.321 231 H HA -0.211 4.342 4.556 -0.004 0.000 0.295 231 H C 2.312 177.657 175.328 0.028 0.000 1.102 231 H CA 2.195 58.252 56.048 0.015 0.000 1.266 231 H CB -0.614 29.150 29.762 0.004 0.000 1.363 231 H HN 0.624 nan 8.280 nan 0.000 0.492 232 Q N 0.257 120.150 119.800 0.156 0.000 1.985 232 Q HA -0.184 4.154 4.340 -0.004 0.000 0.207 232 Q C 2.567 178.624 176.000 0.096 0.000 0.996 232 Q CA 2.045 57.916 55.803 0.113 0.000 0.851 232 Q CB -0.196 28.616 28.738 0.123 0.000 0.921 232 Q HN 0.341 nan 8.270 nan 0.000 0.418 233 L N -0.077 121.201 121.223 0.091 0.000 2.042 233 L HA -0.153 4.184 4.340 -0.004 0.000 0.210 233 L C 2.109 179.015 176.870 0.060 0.000 1.076 233 L CA 1.643 56.524 54.840 0.069 0.000 0.749 233 L CB -0.702 41.395 42.059 0.063 0.000 0.893 233 L HN 0.104 nan 8.230 nan 0.000 0.432 234 V N 0.247 120.192 119.914 0.052 0.000 2.307 234 V HA -0.229 3.888 4.120 -0.004 0.000 0.245 234 V C 1.933 178.085 176.094 0.096 0.000 1.045 234 V CA 2.071 64.407 62.300 0.060 0.000 1.024 234 V CB -0.832 30.991 31.823 -0.001 0.000 0.651 234 V HN 0.493 nan 8.190 nan 0.000 0.449 235 D N -0.636 119.823 120.400 0.098 0.000 2.378 235 D HA -0.097 4.541 4.640 -0.004 0.000 0.227 235 D C 1.929 178.268 176.300 0.065 0.000 1.012 235 D CA 0.484 54.538 54.000 0.090 0.000 0.905 235 D CB 0.109 40.966 40.800 0.094 0.000 0.895 235 D HN 0.439 nan 8.370 nan 0.000 0.532 236 Q N -1.036 118.801 119.800 0.062 0.000 2.451 236 Q HA 0.025 4.362 4.340 -0.004 0.000 0.206 236 Q C 1.473 177.500 176.000 0.045 0.000 0.947 236 Q CA 0.506 56.338 55.803 0.048 0.000 0.937 236 Q CB 0.316 29.081 28.738 0.045 0.000 1.025 236 Q HN 0.278 nan 8.270 nan 0.000 0.511 237 C N -2.091 117.243 119.300 0.057 0.000 3.123 237 C HA 0.313 4.770 4.460 -0.004 0.000 0.399 237 C C 0.569 175.587 174.990 0.046 0.000 1.320 237 C CA -1.075 57.978 59.018 0.058 0.000 1.949 237 C CB -0.257 27.534 27.740 0.085 0.000 2.692 237 C HN 0.283 nan 8.230 nan 0.000 0.623 238 C N 4.872 124.203 119.300 0.051 0.000 2.619 238 C HA 0.185 4.643 4.460 -0.004 0.000 0.389 238 C C 1.165 176.159 174.990 0.008 0.000 1.314 238 C CA -0.640 58.392 59.018 0.022 0.000 1.678 238 C CB -2.092 25.676 27.740 0.046 0.000 2.398 238 C HN 0.690 nan 8.230 nan 0.000 0.582 239 N N 2.454 121.148 118.700 -0.010 0.000 2.267 239 N HA 0.128 4.865 4.740 -0.004 0.000 0.266 239 N C 0.822 176.325 175.510 -0.012 0.000 1.295 239 N CA -0.313 52.730 53.050 -0.011 0.000 0.914 239 N CB 0.521 38.998 38.487 -0.018 0.000 1.083 239 N HN 0.613 nan 8.380 nan 0.000 0.507 240 A N -0.982 121.830 122.820 -0.013 0.000 2.081 240 A HA -0.068 4.249 4.320 -0.004 0.000 0.213 240 A C 0.622 178.196 177.584 -0.016 0.000 1.374 240 A CA 0.516 52.545 52.037 -0.012 0.000 1.203 240 A CB -0.841 18.151 19.000 -0.013 0.000 0.786 240 A HN 0.727 nan 8.150 nan 0.000 0.535 241 E N -1.898 118.289 120.200 -0.020 0.000 2.614 241 E HA 0.265 4.612 4.350 -0.004 0.000 0.192 241 E C 0.255 176.834 176.600 -0.035 0.000 0.930 241 E CA 0.397 56.782 56.400 -0.025 0.000 1.346 241 E CB 0.366 30.045 29.700 -0.034 0.000 1.252 241 E HN 1.003 nan 8.360 nan 0.000 0.647 242 A N 1.361 124.163 122.820 -0.030 0.000 2.610 242 A HA -0.205 4.112 4.320 -0.004 0.000 0.299 242 A C -0.234 177.260 177.584 -0.150 0.000 1.487 242 A CA 1.059 53.076 52.037 -0.034 0.000 0.743 242 A CB -2.148 16.857 19.000 0.009 0.000 1.070 242 A HN 0.232 nan 8.150 nan 0.000 0.439 243 L N -0.996 120.123 121.223 -0.174 0.000 2.493 243 L HA 0.549 4.886 4.340 -0.004 0.000 0.265 243 L C -2.576 174.210 176.870 -0.141 0.000 0.954 243 L CA -2.079 52.572 54.840 -0.315 0.000 0.844 243 L CB 2.495 44.423 42.059 -0.217 0.000 1.302 243 L HN 0.073 nan 8.230 nan 0.000 0.405 244 P HA 0.063 nan 4.420 nan 0.000 0.268 244 P C 0.110 177.425 177.300 0.026 0.000 1.485 244 P CA 0.006 63.127 63.100 0.034 0.000 1.102 244 P CB 0.536 32.323 31.700 0.144 0.000 1.501 245 V N 3.282 123.196 119.914 -0.000 0.000 3.383 245 V HA -0.141 3.976 4.120 -0.004 0.000 0.276 245 V C 1.483 177.577 176.094 0.001 0.000 1.512 245 V CA 2.056 64.353 62.300 -0.004 0.000 1.498 245 V CB -1.835 29.988 31.823 -0.001 0.000 0.827 245 V HN 1.134 nan 8.190 nan 0.000 0.372 246 G N 4.880 113.673 108.800 -0.012 0.000 2.464 246 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.216 246 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.216 246 G C 0.239 175.128 174.900 -0.018 0.000 1.186 246 G CA 0.096 45.184 45.100 -0.019 0.000 1.010 246 G HN 0.655 nan 8.290 nan 0.000 0.585 247 R N 1.190 121.679 120.500 -0.019 0.000 2.339 247 R HA 0.163 4.500 4.340 -0.004 0.000 0.199 247 R C 2.006 178.285 176.300 -0.035 0.000 1.018 247 R CA 1.011 57.096 56.100 -0.025 0.000 1.036 247 R CB -0.154 30.135 30.300 -0.019 0.000 0.899 247 R HN 0.700 nan 8.270 nan 0.000 0.473 248 G N -0.125 108.683 108.800 0.014 0.000 3.274 248 G HA2 0.011 3.968 3.960 -0.004 0.000 0.250 248 G HA3 0.011 3.968 3.960 -0.004 0.000 0.250 248 G C 0.268 175.285 174.900 0.195 0.000 1.024 248 G CA -0.487 44.660 45.100 0.078 0.000 0.840 248 G HN 0.061 nan 8.290 nan 0.000 0.522 249 R N 0.862 121.408 120.500 0.077 0.000 2.585 249 R HA 0.250 4.587 4.340 -0.004 0.000 0.275 249 R C -0.522 175.823 176.300 0.075 0.000 1.018 249 R CA 0.105 56.226 56.100 0.036 0.000 1.072 249 R CB 0.583 30.875 30.300 -0.012 0.000 0.953 249 R HN -0.036 nan 8.270 nan 0.000 0.419 250 V N 3.583 123.536 119.914 0.065 0.000 2.439 250 V HA 0.339 4.456 4.120 -0.004 0.000 0.282 250 V C 1.158 177.313 176.094 0.102 0.000 1.039 250 V CA 0.572 62.953 62.300 0.134 0.000 0.913 250 V CB 1.354 33.261 31.823 0.140 0.000 0.983 250 V HN 1.115 nan 8.190 nan 0.000 0.460 251 G N 3.746 112.647 108.800 0.169 0.000 2.143 251 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.249 251 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.249 251 G C 0.557 175.273 174.900 -0.306 0.000 0.981 251 G CA 0.417 45.489 45.100 -0.047 0.000 0.665 251 G HN 0.825 nan 8.290 nan 0.000 0.528 252 L N 1.222 122.374 121.223 -0.119 0.000 2.141 252 L HA 0.114 4.451 4.340 -0.004 0.000 0.209 252 L C 2.723 179.484 176.870 -0.183 0.000 1.094 252 L CA 2.388 57.142 54.840 -0.144 0.000 0.763 252 L CB -0.876 41.147 42.059 -0.059 0.000 0.908 252 L HN 0.648 nan 8.230 nan 0.000 0.437 253 W N 0.027 121.219 121.300 -0.180 0.000 2.331 253 W HA -0.272 4.385 4.660 -0.005 0.000 0.291 253 W C 1.730 178.126 176.519 -0.204 0.000 1.214 253 W CA 1.268 58.461 57.345 -0.254 0.000 1.228 253 W CB -1.175 27.939 29.460 -0.577 0.000 1.135 253 W HN 0.218 nan 8.180 nan 0.000 0.537 254 K N 0.612 120.323 120.400 -1.148 0.000 2.152 254 K HA -0.169 4.149 4.320 -0.004 0.000 0.206 254 K C 1.315 177.687 176.600 -0.380 0.000 1.048 254 K CA 1.976 57.680 56.287 -0.972 0.000 0.933 254 K CB -0.333 31.531 32.500 -1.060 0.000 0.721 254 K HN 0.017 nan 8.250 nan 0.000 0.447 255 D N -0.003 120.223 120.400 -0.290 0.000 2.363 255 D HA -0.022 4.616 4.640 -0.004 0.000 0.226 255 D C 1.402 177.645 176.300 -0.096 0.000 1.020 255 D CA 0.741 54.640 54.000 -0.167 0.000 0.892 255 D CB 0.304 41.011 40.800 -0.154 0.000 0.900 255 D HN 0.213 nan 8.370 nan 0.000 0.531 256 I N -1.062 119.485 120.570 -0.037 0.000 4.033 256 I HA 0.039 4.206 4.170 -0.004 0.000 0.296 256 I C 0.359 176.568 176.117 0.152 0.000 1.210 256 I CA -0.038 61.237 61.300 -0.041 0.000 1.341 256 I CB -0.462 37.376 38.000 -0.271 0.000 1.369 256 I HN -0.210 nan 8.210 nan 0.000 0.453 257 F N 4.189 124.188 119.950 0.082 0.000 2.571 257 F HA 0.060 4.585 4.527 -0.005 0.000 0.384 257 F C 1.603 177.471 175.800 0.113 0.000 1.058 257 F CA -0.358 57.769 58.000 0.211 0.000 1.200 257 F CB 0.022 39.217 39.000 0.324 0.000 1.077 257 F HN 0.070 nan 8.300 nan 0.000 0.558 258 T N 0.267 114.929 114.554 0.181 0.000 2.856 258 T HA 0.180 4.527 4.350 -0.004 0.000 0.306 258 T C 1.374 176.164 174.700 0.149 0.000 1.062 258 T CA -0.883 61.288 62.100 0.119 0.000 1.083 258 T CB 0.925 69.831 68.868 0.063 0.000 0.984 258 T HN 0.319 nan 8.240 nan 0.000 0.542 259 V N 2.193 122.168 119.914 0.102 0.000 2.317 259 V HA -0.232 3.885 4.120 -0.004 0.000 0.251 259 V C 3.092 179.248 176.094 0.103 0.000 1.065 259 V CA 2.641 65.000 62.300 0.099 0.000 1.049 259 V CB -1.396 30.461 31.823 0.057 0.000 0.651 259 V HN 1.133 nan 8.190 nan 0.000 0.450 260 S N -0.689 115.056 115.700 0.076 0.000 2.428 260 S HA -0.199 4.268 4.470 -0.004 0.000 0.230 260 S C 1.868 176.513 174.600 0.076 0.000 1.014 260 S CA 1.548 59.787 58.200 0.065 0.000 0.957 260 S CB -0.451 62.773 63.200 0.040 0.000 0.784 260 S HN 0.444 nan 8.310 nan 0.000 0.499 261 M N 3.133 122.774 119.600 0.069 0.000 2.132 261 M HA 0.039 4.516 4.480 -0.004 0.000 0.263 261 M C 1.792 178.206 176.300 0.191 0.000 1.065 261 M CA 1.864 57.184 55.300 0.035 0.000 1.122 261 M CB -1.254 31.272 32.600 -0.124 0.000 1.365 261 M HN 0.407 nan 8.290 nan 0.000 0.411 262 N N 0.008 118.893 118.700 0.309 0.000 2.120 262 N HA -0.158 4.579 4.740 -0.004 0.000 0.188 262 N C 1.473 177.136 175.510 0.255 0.000 1.024 262 N CA 1.955 55.250 53.050 0.408 0.000 0.852 262 N CB -0.138 38.587 38.487 0.396 0.000 1.003 262 N HN 0.589 nan 8.380 nan 0.000 0.424 263 E N 0.246 120.551 120.200 0.176 0.000 2.058 263 E HA -0.213 4.135 4.350 -0.004 0.000 0.194 263 E C 1.836 178.514 176.600 0.129 0.000 0.997 263 E CA 1.329 57.805 56.400 0.126 0.000 0.801 263 E CB -0.116 29.635 29.700 0.085 0.000 0.746 263 E HN 0.503 nan 8.360 nan 0.000 0.450 264 K N 0.432 120.908 120.400 0.127 0.000 2.063 264 K HA -0.177 4.140 4.320 -0.004 0.000 0.208 264 K C 2.078 178.769 176.600 0.152 0.000 1.048 264 K CA 1.404 57.753 56.287 0.103 0.000 0.928 264 K CB -0.384 32.158 32.500 0.071 0.000 0.713 264 K HN 0.081 nan 8.250 nan 0.000 0.442 265 F N 2.847 122.852 119.950 0.092 0.000 2.102 265 F HA -0.214 4.310 4.527 -0.005 0.000 0.298 265 F C 1.725 177.599 175.800 0.124 0.000 1.105 265 F CA 1.499 59.586 58.000 0.145 0.000 1.239 265 F CB 0.008 39.147 39.000 0.231 0.000 0.991 265 F HN 0.002 nan 8.300 nan 0.000 0.474 266 D N 0.512 121.116 120.400 0.339 0.000 2.221 266 D HA -0.188 4.450 4.640 -0.004 0.000 0.204 266 D C 2.302 178.692 176.300 0.150 0.000 0.982 266 D CA 1.305 55.420 54.000 0.192 0.000 0.857 266 D CB -0.342 40.498 40.800 0.067 0.000 0.934 266 D HN 0.358 nan 8.370 nan 0.000 0.475 267 L N -0.054 121.228 121.223 0.098 0.000 2.127 267 L HA -0.071 4.267 4.340 -0.004 0.000 0.203 267 L C 2.485 179.349 176.870 -0.010 0.000 1.080 267 L CA 0.305 55.172 54.840 0.044 0.000 0.768 267 L CB -0.104 41.969 42.059 0.025 0.000 0.924 267 L HN -0.095 nan 8.230 nan 0.000 0.444 268 V N -0.791 119.089 119.914 -0.057 0.000 2.295 268 V HA -0.349 3.769 4.120 -0.004 0.000 0.246 268 V C 2.199 178.142 176.094 -0.251 0.000 1.049 268 V CA 1.941 64.130 62.300 -0.185 0.000 1.024 268 V CB -0.708 30.985 31.823 -0.216 0.000 0.648 268 V HN 0.381 nan 8.190 nan 0.000 0.447 269 Y N 1.214 121.393 120.300 -0.203 0.000 2.053 269 Y HA -0.337 4.210 4.550 -0.005 0.000 0.277 269 Y C 2.766 178.665 175.900 -0.002 0.000 1.159 269 Y CA 2.561 60.673 58.100 0.021 0.000 1.125 269 Y CB -0.272 38.350 38.460 0.271 0.000 0.969 269 Y HN 0.092 nan 8.280 nan 0.000 0.492 270 K N -0.092 120.472 120.400 0.273 0.000 2.044 270 K HA -0.361 3.957 4.320 -0.004 0.000 0.210 270 K C 2.191 178.781 176.600 -0.016 0.000 1.049 270 K CA 2.219 58.602 56.287 0.160 0.000 0.927 270 K CB -0.295 32.286 32.500 0.135 0.000 0.713 270 K HN 0.582 nan 8.250 nan 0.000 0.443 271 Q N 0.524 120.276 119.800 -0.081 0.000 2.172 271 Q HA -0.106 4.232 4.340 -0.004 0.000 0.200 271 Q C 1.274 177.146 176.000 -0.213 0.000 0.964 271 Q CA 1.636 57.362 55.803 -0.128 0.000 0.855 271 Q CB 0.168 28.833 28.738 -0.123 0.000 0.918 271 Q HN 0.166 nan 8.270 nan 0.000 0.444 272 K N -0.903 119.272 120.400 -0.375 0.000 2.361 272 K HA 0.211 4.529 4.320 -0.004 0.000 0.194 272 K C 1.424 177.837 176.600 -0.312 0.000 1.032 272 K CA 0.189 56.186 56.287 -0.484 0.000 1.048 272 K CB 0.342 32.182 32.500 -1.101 0.000 0.842 272 K HN 0.247 nan 8.250 nan 0.000 0.526 273 M N 0.205 119.641 119.600 -0.272 0.000 2.506 273 M HA 0.071 4.548 4.480 -0.004 0.000 0.260 273 M C 1.291 177.534 176.300 -0.095 0.000 1.104 273 M CA 0.753 55.949 55.300 -0.173 0.000 1.112 273 M CB -0.839 31.590 32.600 -0.285 0.000 1.401 273 M HN 0.284 nan 8.290 nan 0.000 0.473 274 G N 2.873 111.620 108.800 -0.088 0.000 2.627 274 G HA2 -0.355 3.603 3.960 -0.004 0.000 0.312 274 G HA3 -0.355 3.603 3.960 -0.004 0.000 0.312 274 G C 0.544 175.428 174.900 -0.027 0.000 1.299 274 G CA 0.937 46.005 45.100 -0.053 0.000 0.989 274 G HN 0.630 nan 8.290 nan 0.000 0.547 275 K N -0.432 119.957 120.400 -0.018 0.000 2.469 275 K HA 0.413 4.731 4.320 -0.004 0.000 0.201 275 K C 1.000 177.602 176.600 0.003 0.000 1.028 275 K CA 0.156 56.442 56.287 -0.002 0.000 1.170 275 K CB -0.264 32.236 32.500 -0.001 0.000 0.874 275 K HN 0.634 nan 8.250 nan 0.000 0.507 276 C N 4.027 123.321 119.300 -0.009 0.000 2.563 276 C HA -0.004 4.453 4.460 -0.004 0.000 0.411 276 C C 1.110 176.088 174.990 -0.020 0.000 1.386 276 C CA -0.062 58.953 59.018 -0.005 0.000 1.703 276 C CB -0.230 27.481 27.740 -0.048 0.000 2.596 276 C HN 0.765 nan 8.230 nan 0.000 0.605 277 D N 4.013 124.429 120.400 0.026 0.000 2.368 277 D HA 0.075 4.712 4.640 -0.004 0.000 0.218 277 D C 0.162 176.372 176.300 -0.150 0.000 1.112 277 D CA -0.322 53.690 54.000 0.021 0.000 0.834 277 D CB -0.324 40.546 40.800 0.118 0.000 0.953 277 D HN 0.447 nan 8.370 nan 0.000 0.505 278 L N 2.066 122.965 121.223 -0.540 0.000 2.416 278 L HA 0.422 4.759 4.340 -0.004 0.000 0.272 278 L C -0.047 176.429 176.870 -0.657 0.000 1.161 278 L CA 0.321 54.422 54.840 -1.232 0.000 0.845 278 L CB 0.973 42.092 42.059 -1.568 0.000 1.119 278 L HN 0.168 nan 8.230 nan 0.000 0.464 279 T N 1.147 115.289 114.554 -0.686 0.000 2.901 279 T HA 0.728 5.075 4.350 -0.004 0.000 0.293 279 T C -0.618 173.711 174.700 -0.619 0.000 1.084 279 T CA -0.618 61.271 62.100 -0.353 0.000 1.008 279 T CB 1.064 69.882 68.868 -0.083 0.000 1.170 279 T HN 0.306 nan 8.240 nan 0.000 0.509 280 F N -0.060 119.895 119.950 0.010 0.000 2.577 280 F HA 0.484 5.008 4.527 -0.005 0.000 0.318 280 F C 0.232 175.955 175.800 -0.129 0.000 1.065 280 F CA -1.092 56.821 58.000 -0.146 0.000 0.929 280 F CB 1.725 40.450 39.000 -0.458 0.000 1.237 280 F HN 0.539 nan 8.300 nan 0.000 0.468 281 D N 1.465 121.911 120.400 0.077 0.000 2.304 281 D HA 0.141 4.779 4.640 -0.004 0.000 0.250 281 D C 0.139 176.430 176.300 -0.013 0.000 1.107 281 D CA 0.278 54.305 54.000 0.045 0.000 0.885 281 D CB 1.181 41.986 40.800 0.008 0.000 1.192 281 D HN 0.407 nan 8.370 nan 0.000 0.436 282 F N 1.012 121.032 119.950 0.116 0.000 2.721 282 F HA 0.106 4.630 4.527 -0.004 0.000 0.301 282 F C 0.226 176.357 175.800 0.552 0.000 1.096 282 F CA -0.230 57.947 58.000 0.294 0.000 1.308 282 F CB 0.267 39.432 39.000 0.276 0.000 1.086 282 F HN 0.394 nan 8.300 nan 0.000 0.587 283 Y N -2.930 117.562 120.300 0.320 0.000 2.713 283 Y HA 0.658 5.205 4.550 -0.004 0.000 0.335 283 Y C -1.655 174.309 175.900 0.107 0.000 1.222 283 Y CA -2.175 56.021 58.100 0.161 0.000 1.061 283 Y CB 0.878 39.379 38.460 0.068 0.000 1.314 283 Y HN -0.322 nan 8.280 nan 0.000 0.453 284 L N 0.000 121.282 121.223 0.098 0.000 2.949 284 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 284 L CA 0.000 54.846 54.840 0.010 0.000 0.813 284 L CB 0.000 42.072 42.059 0.021 0.000 0.961 284 L HN 0.000 nan 8.230 nan 0.000 0.502